N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide

C19H22N6O — CID 166215859

IUPACN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide
SMILESCc1ncn(-c2ccc(NC(=O)C3CCc4c(nnn4C)C3)cc2)c1C
InChIInChI=1S/C19H22N6O/c1-12-13(2)25(11-20-12)16-7-5-15(6-8-16)21-19(26)14-4-9-18-17(10-14)22-23-24(18)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,21,26)
InChIKeyYLQYKMOCNPHXOI-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.36
Rot. Bonds3

About N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide (PubChem CID 166215859) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide
PubChem CID166215859
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide
SMILESCc1ncn(-c2ccc(NC(=O)C3CCc4c(nnn4C)C3)cc2)c1C
InChIInChI=1S/C19H22N6O/c1-12-13(2)25(11-20-12)16-7-5-15(6-8-16)21-19(26)14-4-9-18-17(10-14)22-23-24(18)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,21,26)
InChIKeyYLQYKMOCNPHXOI-UHFFFAOYSA-N
XLogP2.36
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-methylsulfonylcyclohexane-1-carboxamide
CID 166251163
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(1-methylazetidin-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 166248205
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
CID 166285379
1-(2,2-difluoroethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]piperidine-4-carboxamide
CID 166215537
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-imidazol-1-ylcyclobutane-1-carboxamide
CID 166278294
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 166215680
2-cyclopropyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2-hydroxyacetamide
CID 166244572
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,1-dioxothiazinane-6-carboxamide
CID 166259664
5-cyclopropyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 166215609
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide
CID 166215592
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxamide
CID 167905834
2-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]bicyclo[3.1.0]hexane-1-carboxamide
CID 167873075

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide?
The IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide (CID 166215859) is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide.
What is the SMILES notation for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide?
The canonical SMILES for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide is Cc1ncn(-c2ccc(NC(=O)C3CCc4c(nnn4C)C3)cc2)c1C.
What is the InChIKey of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide?
The InChIKey is YLQYKMOCNPHXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-12-13(2)25(11-20-12)16-7-5-15(6-8-16)21-19(26)14-4-9-18-17(10-14)22-23-24(18)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,21,26).
What are the key properties of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide?
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide has a molecular weight of 350.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide is sourced from PubChem (CID 166215859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).