1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole

C59H50F3N25O8 — CID 162057722

IUPAC1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(-c3nnn(C)n3)c2)n1.Cn1nnc(-c2cccc(N)c2)n1.Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1.O=[N+]([O-])c1cccc(-c2nn[nH]n2)c1.[C-]#[N+]c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H25F3N8O2.C8H7N5O2.C8H9N5.C7H5N5O2.C7H4N2O2/c1-39(26-14-15-33-28(35-26)34-22-5-3-4-21(18-22)27-36-38-40(2)37-27)23-10-6-19(7-11-23)16-24(41)17-20-8-12-25(13-9-20)42-29(30,31)32;1-12-10-8(9-11-12)6-3-2-4-7(5-6)13(14)15;1-13-11-8(10-12-13)6-3-2-4-7(9)5-6;13-12(14)6-3-1-2-5(4-6)7-8-10-11-9-7;1-8-6-3-2-4-7(5-6)9(10)11/h3-15,18H,16-17H2,1-2H3,(H,33,34,35);2-5H,1H3;2-5H,9H2,1H3;1-4H,(H,8,9,10,11);2-5H
InChIKeyYZKGUSSVAMKWLL-UHFFFAOYSA-N
MW1294.21 g/mol
LogP9.60
Rot. Bonds16

About 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole

1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole (PubChem CID 162057722) has the molecular formula C59H50F3N25O8 and a molecular weight of 1294.21 g/mol. Its IUPAC name is 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole.

Molecular Properties

Compound Name1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole
PubChem CID162057722
Molecular FormulaC59H50F3N25O8
Molecular Weight1294.21 g/mol
Exact Mass1293.42
IUPAC Name1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(-c3nnn(C)n3)c2)n1.Cn1nnc(-c2cccc(N)c2)n1.Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1.O=[N+]([O-])c1cccc(-c2nn[nH]n2)c1.[C-]#[N+]c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H25F3N8O2.C8H7N5O2.C8H9N5.C7H5N5O2.C7H4N2O2/c1-39(26-14-15-33-28(35-26)34-22-5-3-4-21(18-22)27-36-38-40(2)37-27)23-10-6-19(7-11-23)16-24(41)17-20-8-12-25(13-9-20)42-29(30,31)32;1-12-10-8(9-11-12)6-3-2-4-7(5-6)13(14)15;1-13-11-8(10-12-13)6-3-2-4-7(9)5-6;13-12(14)6-3-1-2-5(4-6)7-8-10-11-9-7;1-8-6-3-2-4-7(5-6)9(10)11/h3-15,18H,16-17H2,1-2H3,(H,33,34,35);2-5H,1H3;2-5H,9H2,1H3;1-4H,(H,8,9,10,11);2-5H
InChIKeyYZKGUSSVAMKWLL-UHFFFAOYSA-N
XLogP9.60
TPSA412.41 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.21
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole with MolForge

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Related Compounds

1-[4-[Methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 160293205
N-[5-benzamido-1-(4-phenylphenyl)-1,2,4-triazol-3-yl]benzamide;N-(5-benzamido-2-phenyl-1,2,4-triazol-3-yl)-3-nitrobenzamide;N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide;N-[5-[[(E)-3-phenylprop-2-enoyl]amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]benzamide
CID 161172670
N-(5-amino-2-methylphenyl)acetamide;N-[2-methyl-5-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)acetamide
CID 161574652

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole?
The IUPAC name of 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole (CID 162057722) is 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole.
What is the SMILES notation for 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole?
The canonical SMILES for 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole is CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(-c3nnn(C)n3)c2)n1.Cn1nnc(-c2cccc(N)c2)n1.Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1.O=[N+]([O-])c1cccc(-c2nn[nH]n2)c1.[C-]#[N+]c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole?
The InChIKey is YZKGUSSVAMKWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N8O2.C8H7N5O2.C8H9N5.C7H5N5O2.C7H4N2O2/c1-39(26-14-15-33-28(35-26)34-22-5-3-4-21(18-22)27-36-38-40(2)37-27)23-10-6-19(7-11-23)16-24(41)17-20-8-12-25(13-9-20)42-29(30,31)32;1-12-10-8(9-11-12)6-3-2-4-7(5-6)13(14)15;1-13-11-8(10-12-13)6-3-2-4-7(9)5-6;13-12(14)6-3-1-2-5(4-6)7-8-10-11-9-7;1-8-6-3-2-4-7(5-6)9(10)11/h3-15,18H,16-17H2,1-2H3,(H,33,34,35);2-5H,1H3;2-5H,9H2,1H3;1-4H,(H,8,9,10,11);2-5H.
What are the key properties of 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole?
1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole has a molecular weight of 1294.21 g/mol, XLogP of 9.60, 16 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-3-nitrobenzene;1-[4-[methyl-[2-[3-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;2-methyl-5-(3-nitrophenyl)tetrazole;3-(2-methyltetrazol-5-yl)aniline;5-(3-nitrophenyl)-2H-tetrazole is sourced from PubChem (CID 162057722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).