N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane

C106H133IN20O10 — CID 159055388

IUPACN,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane
SMILESC.CCCOCCOCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1.CCCOCCOCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1.CCCOCCOCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1.CCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1I.Cc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1
InChIInChI=1S/3C23H30N4O3.C19H21IN4O.C17H18N4.CH4/c3*1-4-13-28-14-15-29-16-17-30-22-11-9-21(10-12-22)27-18-23(24-25-27)19-5-7-20(8-6-19)26(2)3;1-4-11-25-19-10-9-16(12-17(19)20)24-13-18(21-22-24)14-5-7-15(8-6-14)23(2)3;1-13-4-8-16(9-5-13)21-12-17(18-19-21)14-6-10-15(11-7-14)20(2)3;/h3*5-12,18H,4,13-17H2,1-3H3;5-10,12-13H,4,11H2,1-3H3;4-12H,1-3H3;1H4
InChIKeyJXUDEQAVYMFFJZ-UHFFFAOYSA-N
MW1974.26 g/mol
LogP19.81
Rot. Bonds45

About N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane

N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane (PubChem CID 159055388) has the molecular formula C106H133IN20O10 and a molecular weight of 1974.26 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane
PubChem CID159055388
Molecular FormulaC106H133IN20O10
Molecular Weight1974.26 g/mol
Exact Mass1972.96
IUPAC NameN,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane
SMILESC.CCCOCCOCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1.CCCOCCOCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1.CCCOCCOCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1.CCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1I.Cc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1
InChIInChI=1S/3C23H30N4O3.C19H21IN4O.C17H18N4.CH4/c3*1-4-13-28-14-15-29-16-17-30-22-11-9-21(10-12-22)27-18-23(24-25-27)19-5-7-20(8-6-19)26(2)3;1-4-11-25-19-10-9-16(12-17(19)20)24-13-18(21-22-24)14-5-7-15(8-6-14)23(2)3;1-13-4-8-16(9-5-13)21-12-17(18-19-21)14-6-10-15(11-7-14)20(2)3;/h3*5-12,18H,4,13-17H2,1-3H3;5-10,12-13H,4,11H2,1-3H3;4-12H,1-3H3;1H4
InChIKeyJXUDEQAVYMFFJZ-UHFFFAOYSA-N
XLogP19.81
TPSA262.05 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds45
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001974.26
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane with MolForge

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Related Compounds

4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610
N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine
CID 163948284
1-methyl-4-[2-(2-propoxyethoxy)ethoxy]benzene
CID 58462382
4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole
CID 139181838
4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 162651464
4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 58324079
4-[1-(4-methylphenyl)triazol-4-yl]phenol
CID 160861488
2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine
CID 101498920
4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
CID 134864603
1-(3-methylphenyl)-4-(4-methylphenyl)triazole
CID 153378101
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
4-[4-(dimethylamino)phenoxy]-3-iodo-N,N-dimethylaniline
CID 71329975

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane?
The IUPAC name of N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane (CID 159055388) is N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane.
What is the SMILES notation for N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane?
The canonical SMILES for N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane is C.CCCOCCOCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1.CCCOCCOCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1.CCCOCCOCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1.CCCOc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1I.Cc1ccc(-n2cc(-c3ccc(N(C)C)cc3)nn2)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane?
The InChIKey is JXUDEQAVYMFFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H30N4O3.C19H21IN4O.C17H18N4.CH4/c3*1-4-13-28-14-15-29-16-17-30-22-11-9-21(10-12-22)27-18-23(24-25-27)19-5-7-20(8-6-19)26(2)3;1-4-11-25-19-10-9-16(12-17(19)20)24-13-18(21-22-24)14-5-7-15(8-6-14)23(2)3;1-13-4-8-16(9-5-13)21-12-17(18-19-21)14-6-10-15(11-7-14)20(2)3;/h3*5-12,18H,4,13-17H2,1-3H3;5-10,12-13H,4,11H2,1-3H3;4-12H,1-3H3;1H4.
What are the key properties of N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane?
N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane has a molecular weight of 1974.26 g/mol, XLogP of 19.81, 45 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane is sourced from PubChem (CID 159055388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).