N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide

C11H11ClN4O — CID 1477643

IUPACN-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)Cn1cncn1
InChIInChI=1S/C11H11ClN4O/c1-8-4-9(12)2-3-10(8)15-11(17)5-16-7-13-6-14-16/h2-4,6-7H,5H2,1H3,(H,15,17)
InChIKeyQKYFNQSTZQKZAR-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.88
Rot. Bonds3

About N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide

N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 1477643) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID1477643
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC NameN-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)Cn1cncn1
InChIInChI=1S/C11H11ClN4O/c1-8-4-9(12)2-3-10(8)15-11(17)5-16-7-13-6-14-16/h2-4,6-7H,5H2,1H3,(H,15,17)
InChIKeyQKYFNQSTZQKZAR-UHFFFAOYSA-N
XLogP1.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Cambridge id 6837549
CID 797744
N-(5-chloro-2-methylphenyl)-5-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 3160704
N-(3-chloro-2-methylphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002102
US11718612, Example 86
CID 156138059
US11718612, Example 27
CID 156146658
N-(2-chloro-4-methylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 2988626
N-(3-chloro-2-methylphenyl)-3-(1H-tetrazol-1-yl)propanamide
CID 5298021
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
CID 146914182
(2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide
CID 167844941
N-(3-chloro-2-methylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 2990990
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-ethylanilino)acetamide
CID 17521496
N-(5-fluoro-2-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 41678287

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide (CID 1477643) is N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide is Cc1cc(Cl)ccc1NC(=O)Cn1cncn1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is QKYFNQSTZQKZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-8-4-9(12)2-3-10(8)15-11(17)5-16-7-13-6-14-16/h2-4,6-7H,5H2,1H3,(H,15,17).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide?
N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 250.69 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 1477643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).