N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

C19H19ClN4O — CID 46858337

IUPACN-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCc3ccc(Cl)cc3)c2C)cc1C
InChIInChI=1S/C19H19ClN4O/c1-12-4-9-17(10-13(12)2)24-14(3)18(22-23-24)19(25)21-11-15-5-7-16(20)8-6-15/h4-10H,11H2,1-3H3,(H,21,25)
InChIKeyPURODAPNUFMMRM-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.78
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 46858337) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID46858337
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCc3ccc(Cl)cc3)c2C)cc1C
InChIInChI=1S/C19H19ClN4O/c1-12-4-9-17(10-13(12)2)24-14(3)18(22-23-24)19(25)21-11-15-5-7-16(20)8-6-15/h4-10H,11H2,1-3H3,(H,21,25)
InChIKeyPURODAPNUFMMRM-UHFFFAOYSA-N
XLogP3.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858321
1-(4-bromo-3-methylphenyl)-N-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858170
1-(3-chloro-4-methylphenyl)-N-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858118
1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858312
1-(4-chlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 46858281
1-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858117
1-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 45498528
N-[(4-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7534457
N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17015353
1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858165
1-(3,4-dimethylphenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 16648808
1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46857970

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (CID 46858337) is N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)NCc3ccc(Cl)cc3)c2C)cc1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is PURODAPNUFMMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-12-4-9-17(10-13(12)2)24-14(3)18(22-23-24)19(25)21-11-15-5-7-16(20)8-6-15/h4-10H,11H2,1-3H3,(H,21,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 354.84 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46858337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).