1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide

C15H10Cl2FN5O — CID 58191738

IUPAC1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(Cl)c2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10Cl2FN5O/c1-8-14(15(24)20-9-4-5-19-13(17)6-9)21-22-23(8)10-2-3-12(18)11(16)7-10/h2-7H,1H3,(H,19,20,24)
InChIKeyQAGQZNWJXMRLGH-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.67
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide

1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide (PubChem CID 58191738) has the molecular formula C15H10Cl2FN5O and a molecular weight of 366.18 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide
PubChem CID58191738
Molecular FormulaC15H10Cl2FN5O
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(Cl)c2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10Cl2FN5O/c1-8-14(15(24)20-9-4-5-19-13(17)6-9)21-22-23(8)10-2-3-12(18)11(16)7-10/h2-7H,1H3,(H,19,20,24)
InChIKeyQAGQZNWJXMRLGH-UHFFFAOYSA-N
XLogP3.67
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide (CID 58191738) is 1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccnc(Cl)c2)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide?
The InChIKey is QAGQZNWJXMRLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2FN5O/c1-8-14(15(24)20-9-4-5-19-13(17)6-9)21-22-23(8)10-2-3-12(18)11(16)7-10/h2-7H,1H3,(H,19,20,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide has a molecular weight of 366.18 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 58191738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).