[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

C16H13ClN4O2 — CID 975143

IUPAC[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C16H13ClN4O2/c1-23-13-5-3-2-4-12(13)15(22)21-16(18)19-14(20-21)10-6-8-11(17)9-7-10/h2-9H,1H3,(H2,18,19,20)
InChIKeyDBMRKGDJNJUXND-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.88
Rot. Bonds3

About [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 975143) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID975143
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C16H13ClN4O2/c1-23-13-5-3-2-4-12(13)15(22)21-16(18)19-14(20-21)10-6-8-11(17)9-7-10/h2-9H,1H3,(H2,18,19,20)
InChIKeyDBMRKGDJNJUXND-UHFFFAOYSA-N
XLogP2.88
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Methoxybenzoyl)-N-[(4-methoxyphenyl)methyl]-3-phenyl-1H-1,2,4-triazol-5-amine
CID 15991328
US9687479, 383 N-[(5-chlorofuran-2-yl)methyl]-1-[(2-methoxyphenyl)carbonyl]-3-phenyl-1H-1,2,4-triazol-5-amine
CID 71543848
1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 753280
1-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-ylamine
CID 753284
3-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 1084415
2-methoxy-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzamide
CID 32460717
3-Butoxy-1-(2-methoxybenzoyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 45488401
3-(2-chlorophenyl)-1-(3-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 46269815
(5-Amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methoxyphenyl)methanone
CID 895500
N-[(4-Chlorophenyl)methyl]-3-(furan-2-YL)-1-(2-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 5031107
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 8414043
1-(4-Chlorophenyl)-2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 14040754

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 975143) is [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N.
What is the InChIKey of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is DBMRKGDJNJUXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-23-13-5-3-2-4-12(13)15(22)21-16(18)19-14(20-21)10-6-8-11(17)9-7-10/h2-9H,1H3,(H2,18,19,20).
What are the key properties of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 328.76 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 975143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).