(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone

C14H10ClN5O — CID 5000438

IUPAC(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone
SMILESNc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
InChIKeyZAFULIRXGRRKIP-UHFFFAOYSA-N
MW299.72 g/mol
LogP2.26
Rot. Bonds2

About (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone

(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone (PubChem CID 5000438) has the molecular formula C14H10ClN5O and a molecular weight of 299.72 g/mol. Its IUPAC name is (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone
PubChem CID5000438
Molecular FormulaC14H10ClN5O
Molecular Weight299.72 g/mol
Exact Mass299.06
IUPAC Name(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone
SMILESNc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
InChIKeyZAFULIRXGRRKIP-UHFFFAOYSA-N
XLogP2.26
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone?
The IUPAC name of (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone (CID 5000438) is (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone.
What is the SMILES notation for (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone?
The canonical SMILES for (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone is Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone?
The InChIKey is ZAFULIRXGRRKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19).
What are the key properties of (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone?
(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone has a molecular weight of 299.72 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chlorophenyl)methanone is sourced from PubChem (CID 5000438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).