1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide

C14H17ClN4O3 — CID 46858303

IUPAC1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide
SMILESCOC(CNC(=O)c1nnn(-c2ccc(Cl)cc2)c1C)OC
InChIInChI=1S/C14H17ClN4O3/c1-9-13(14(20)16-8-12(21-2)22-3)17-18-19(9)11-6-4-10(15)5-7-11/h4-7,12H,8H2,1-3H3,(H,16,20)
InChIKeyWHNCGSMSLWHYCR-UHFFFAOYSA-N
MW324.77 g/mol
LogP1.58
Rot. Bonds6

About 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide

1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide (PubChem CID 46858303) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide
PubChem CID46858303
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide
SMILESCOC(CNC(=O)c1nnn(-c2ccc(Cl)cc2)c1C)OC
InChIInChI=1S/C14H17ClN4O3/c1-9-13(14(20)16-8-12(21-2)22-3)17-18-19(9)11-6-4-10(15)5-7-11/h4-7,12H,8H2,1-3H3,(H,16,20)
InChIKeyWHNCGSMSLWHYCR-UHFFFAOYSA-N
XLogP1.58
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[2-(methylamino)propyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 120829414
1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858312
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
1-(4-chlorophenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 6484763
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337
N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119996110
N-(4-hydroxy-2-methylpentyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 111448019
5-methyl-N-[2-(methylamino)propyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120831805
4-methyl-2-[[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253620
4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 7464430
1-(4-chlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 46858281
(4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 43836166

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide (CID 46858303) is 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide is COC(CNC(=O)c1nnn(-c2ccc(Cl)cc2)c1C)OC.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide?
The InChIKey is WHNCGSMSLWHYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-9-13(14(20)16-8-12(21-2)22-3)17-18-19(9)11-6-4-10(15)5-7-11/h4-7,12H,8H2,1-3H3,(H,16,20).
What are the key properties of 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide?
1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide has a molecular weight of 324.77 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46858303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).