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

C16H13ClN4O2 — CID 46269815

IUPAC[5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)n2nc(-c3ccccc3Cl)nc2N)c1
InChIInChI=1S/C16H13ClN4O2/c1-23-11-6-4-5-10(9-11)15(22)21-16(18)19-14(20-21)12-7-2-3-8-13(12)17/h2-9H,1H3,(H2,18,19,20)
InChIKeyVQRBKNAKDYQRNE-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.88
Rot. Bonds3

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

[5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 46269815) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is [5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
PubChem CID46269815
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name[5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)n2nc(-c3ccccc3Cl)nc2N)c1
InChIInChI=1S/C16H13ClN4O2/c1-23-11-6-4-5-10(9-11)15(22)21-16(18)19-14(20-21)12-7-2-3-8-13(12)17/h2-9H,1H3,(H2,18,19,20)
InChIKeyVQRBKNAKDYQRNE-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

(5-Amino-3-p-tolyl-[1,2,4]triazol-1-yl)-(3,4-dimethoxy-phenyl)-methanone
CID 654458
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
1-(3,4-dimethoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 975107
3-(4-chlorophenyl)-1-(2-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 975143
3-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 1084415
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methoxybenzamide
CID 3623511
2-(2-Chlorophenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4050484
(5-Amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methoxyphenyl)methanone
CID 895500
3-(4-methoxyphenyl)-1-(phenylacetyl)-1H-1,2,4-triazol-5-amine
CID 753277
3-(4-methoxyphenyl)-1-(4-methylbenzoyl)-1H-1,2,4-triazol-5-ylamine
CID 753282
1-(2-chlorobenzoyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-ylamine
CID 753286

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone (CID 46269815) is [5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)n2nc(-c3ccccc3Cl)nc2N)c1.
What is the InChIKey of [5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is VQRBKNAKDYQRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-23-11-6-4-5-10(9-11)15(22)21-16(18)19-14(20-21)12-7-2-3-8-13(12)17/h2-9H,1H3,(H2,18,19,20).
What are the key properties of [5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
[5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-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-(2-chlorophenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 46269815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).