2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide

C18H17ClN4O2 — CID 92717279

IUPAC2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
SMILESC[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO)c1ccccc1
InChIInChI=1S/C18H17ClN4O2/c1-12(13-5-3-2-4-6-13)20-18(25)17-16(11-24)21-23(22-17)15-9-7-14(19)8-10-15/h2-10,12,24H,11H2,1H3,(H,20,25)/t12-/m0/s1
InChIKeyPVZUVCCUKVFART-LBPRGKRZSA-N
MW356.81 g/mol
LogP2.90
Rot. Bonds5

About 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide

2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide (PubChem CID 92717279) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
PubChem CID92717279
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
SMILESC[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO)c1ccccc1
InChIInChI=1S/C18H17ClN4O2/c1-12(13-5-3-2-4-6-13)20-18(25)17-16(11-24)21-23(22-17)15-9-7-14(19)8-10-15/h2-10,12,24H,11H2,1H3,(H,20,25)/t12-/m0/s1
InChIKeyPVZUVCCUKVFART-LBPRGKRZSA-N
XLogP2.90
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(hydroxymethyl)-2-(4-methylphenyl)-N-(1-phenylethyl)triazole-4-carboxamide
CID 23608005
2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide
CID 23608045
5-methyl-2-phenyl-N-(1-pyridin-4-ylethyl)triazole-4-carboxamide
CID 43007778
1-methyl-3-N,4-N-bis[(1R)-1-phenylethyl]pyrazole-3,4-dicarboxamide
CID 29097432
N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide
CID 91541109
4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 92869424
3-chloro-N-(1-phenylethyl)pyrazolo[1,5-a]pyridine-2-carboxamide
CID 75768800
N-[1-(4-chlorophenyl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 18275042
4-chloro-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 26004040
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9164757
4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 19262736
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 42948366

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide (CID 92717279) is 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide is C[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO)c1ccccc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
The InChIKey is PVZUVCCUKVFART-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-12(13-5-3-2-4-6-13)20-18(25)17-16(11-24)21-23(22-17)15-9-7-14(19)8-10-15/h2-10,12,24H,11H2,1H3,(H,20,25)/t12-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide has a molecular weight of 356.81 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide is sourced from PubChem (CID 92717279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).