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

C15H11ClN4O — CID 50751012

IUPAC[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESNc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C15H11ClN4O/c16-12-8-6-10(7-9-12)13-18-15(17)20(19-13)14(21)11-4-2-1-3-5-11/h1-9H,(H2,17,18,19)
InChIKeyFTVMGMKQIPQZHJ-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.87
Rot. Bonds2

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

[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 50751012) has the molecular formula C15H11ClN4O and a molecular weight of 298.73 g/mol. Its IUPAC name is [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID50751012
Molecular FormulaC15H11ClN4O
Molecular Weight298.73 g/mol
Exact Mass298.06
IUPAC Name[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESNc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C15H11ClN4O/c16-12-8-6-10(7-9-12)13-18-15(17)20(19-13)14(21)11-4-2-1-3-5-11/h1-9H,(H2,17,18,19)
InChIKeyFTVMGMKQIPQZHJ-UHFFFAOYSA-N
XLogP2.87
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone (CID 50751012) is [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone is Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1.
What is the InChIKey of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is FTVMGMKQIPQZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O/c16-12-8-6-10(7-9-12)13-18-15(17)20(19-13)14(21)11-4-2-1-3-5-11/h1-9H,(H2,17,18,19).
What are the key properties of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 298.73 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 50751012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).