N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline

C139H164ClN35O8S2 — CID 159870296

IUPACN,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline
SMILESCCc1cc(Cl)cc(C(=O)OC)c1.CNC(=O)c1cccc(NC)c1.CNC(=O)c1cccc(NC)c1.CNC(=O)c1cccc(NC)c1.CNc1cc(C)cc(-c2nnnn2C)c1.CNc1cccc(-c2ccccc2)c1.CNc1cccc(-c2ccn[nH]2)c1.CNc1cccc(-c2cscn2)c1.CNc1cccc(-c2cscn2)c1.CNc1cccc(-c2noc(NC)n2)c1.CNc1cccc(-c2noc(NC)n2)c1.CNc1cccc(C#N)c1.CNc1cccc(C(=O)N(C)C(C)C)c1.CNc1cccc(C2N=CN=N2)c1
InChIInChI=1S/C13H13N.C12H18N2O.C10H11ClO2.C10H13N5.2C10H12N4O.C10H11N3.2C10H10N2S.C9H10N4.3C9H12N2O.C8H8N2/c1-14-13-9-5-8-12(10-13)11-6-3-2-4-7-11;1-9(2)14(4)12(15)10-6-5-7-11(8-10)13-3;1-3-7-4-8(10(12)13-2)6-9(11)5-7;1-7-4-8(6-9(5-7)11-2)10-12-13-14-15(10)3;2*1-11-8-5-3-4-7(6-8)9-13-10(12-2)15-14-9;1-11-9-4-2-3-8(7-9)10-5-6-12-13-10;2*1-11-9-4-2-3-8(5-9)10-6-13-7-12-10;1-10-8-4-2-3-7(5-8)9-11-6-12-13-9;3*1-10-8-5-3-4-7(6-8)9(12)11-2;1-10-8-4-2-3-7(5-8)6-9/h2-10,14H,1H3;5-9,13H,1-4H3;4-6H,3H2,1-2H3;4-6,11H,1-3H3;2*3-6,11H,1-2H3,(H,12,13,14);2-7,11H,1H3,(H,12,13);2*2-7,11H,1H3;2-6,9-10H,1H3;3*3-6,10H,1-2H3,(H,11,12);2-5,10H,1H3
InChIKeyNSGIWRXROVQOHW-UHFFFAOYSA-N
MW2552.66 g/mol
LogP28.07
Rot. Bonds30

About N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline

N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline (PubChem CID 159870296) has the molecular formula C139H164ClN35O8S2 and a molecular weight of 2552.66 g/mol. Its IUPAC name is N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline
PubChem CID159870296
Molecular FormulaC139H164ClN35O8S2
Molecular Weight2552.66 g/mol
Exact Mass2550.26
IUPAC NameN,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline
SMILESCCc1cc(Cl)cc(C(=O)OC)c1.CNC(=O)c1cccc(NC)c1.CNC(=O)c1cccc(NC)c1.CNC(=O)c1cccc(NC)c1.CNc1cc(C)cc(-c2nnnn2C)c1.CNc1cccc(-c2ccccc2)c1.CNc1cccc(-c2ccn[nH]2)c1.CNc1cccc(-c2cscn2)c1.CNc1cccc(-c2cscn2)c1.CNc1cccc(-c2noc(NC)n2)c1.CNc1cccc(-c2noc(NC)n2)c1.CNc1cccc(C#N)c1.CNc1cccc(C(=O)N(C)C(C)C)c1.CNc1cccc(C2N=CN=N2)c1
InChIInChI=1S/C13H13N.C12H18N2O.C10H11ClO2.C10H13N5.2C10H12N4O.C10H11N3.2C10H10N2S.C9H10N4.3C9H12N2O.C8H8N2/c1-14-13-9-5-8-12(10-13)11-6-3-2-4-7-11;1-9(2)14(4)12(15)10-6-5-7-11(8-10)13-3;1-3-7-4-8(10(12)13-2)6-9(11)5-7;1-7-4-8(6-9(5-7)11-2)10-12-13-14-15(10)3;2*1-11-8-5-3-4-7(6-8)9-13-10(12-2)15-14-9;1-11-9-4-2-3-8(7-9)10-5-6-12-13-10;2*1-11-9-4-2-3-8(5-9)10-6-13-7-12-10;1-10-8-4-2-3-7(5-8)9-11-6-12-13-9;3*1-10-8-5-3-4-7(6-8)9(12)11-2;1-10-8-4-2-3-7(5-8)6-9/h2-10,14H,1H3;5-9,13H,1-4H3;4-6H,3H2,1-2H3;4-6,11H,1-3H3;2*3-6,11H,1-2H3,(H,12,13,14);2-7,11H,1H3,(H,12,13);2*2-7,11H,1H3;2-6,9-10H,1H3;3*3-6,10H,1-2H3,(H,11,12);2-5,10H,1H3
InChIKeyNSGIWRXROVQOHW-UHFFFAOYSA-N
XLogP28.07
TPSA551.13 Ų
H-Bond Donors19
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms185
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002552.66
LogP ≤ 528.07
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1040

Analyze N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline (CID 159870296) is N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline is CCc1cc(Cl)cc(C(=O)OC)c1.CNC(=O)c1cccc(NC)c1.CNC(=O)c1cccc(NC)c1.CNC(=O)c1cccc(NC)c1.CNc1cc(C)cc(-c2nnnn2C)c1.CNc1cccc(-c2ccccc2)c1.CNc1cccc(-c2ccn[nH]2)c1.CNc1cccc(-c2cscn2)c1.CNc1cccc(-c2cscn2)c1.CNc1cccc(-c2noc(NC)n2)c1.CNc1cccc(-c2noc(NC)n2)c1.CNc1cccc(C#N)c1.CNc1cccc(C(=O)N(C)C(C)C)c1.CNc1cccc(C2N=CN=N2)c1.
What is the InChIKey of N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline?
The InChIKey is NSGIWRXROVQOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.C12H18N2O.C10H11ClO2.C10H13N5.2C10H12N4O.C10H11N3.2C10H10N2S.C9H10N4.3C9H12N2O.C8H8N2/c1-14-13-9-5-8-12(10-13)11-6-3-2-4-7-11;1-9(2)14(4)12(15)10-6-5-7-11(8-10)13-3;1-3-7-4-8(10(12)13-2)6-9(11)5-7;1-7-4-8(6-9(5-7)11-2)10-12-13-14-15(10)3;2*1-11-8-5-3-4-7(6-8)9-13-10(12-2)15-14-9;1-11-9-4-2-3-8(7-9)10-5-6-12-13-10;2*1-11-9-4-2-3-8(5-9)10-6-13-7-12-10;1-10-8-4-2-3-7(5-8)9-11-6-12-13-9;3*1-10-8-5-3-4-7(6-8)9(12)11-2;1-10-8-4-2-3-7(5-8)6-9/h2-10,14H,1H3;5-9,13H,1-4H3;4-6H,3H2,1-2H3;4-6,11H,1-3H3;2*3-6,11H,1-2H3,(H,12,13,14);2-7,11H,1H3,(H,12,13);2*2-7,11H,1H3;2-6,9-10H,1H3;3*3-6,10H,1-2H3,(H,11,12);2-5,10H,1H3.
What are the key properties of N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline?
N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline has a molecular weight of 2552.66 g/mol, XLogP of 28.07, 30 rotatable bonds, 19 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-5-(1-methyltetrazol-5-yl)aniline;3-(methylamino)benzonitrile;methyl 3-chloro-5-ethylbenzoate;tris(N-methyl-3-(methylamino)benzamide);bis(N-methyl-3-[3-(methylamino)phenyl]-1,2,4-oxadiazol-5-amine);N-methyl-3-(methylamino)-N-propan-2-ylbenzamide;N-methyl-3-phenylaniline;N-methyl-3-(1H-pyrazol-5-yl)aniline;bis(N-methyl-3-(1,3-thiazol-4-yl)aniline);N-methyl-3-(3H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 159870296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).