2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide

C15H11ClFN5O — CID 56801937

IUPAC2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)c1ccnc(Cl)c1
InChIInChI=1S/C15H11ClFN5O/c16-12-7-10(5-6-18-12)15(23)19-8-13-20-14(22-21-13)9-1-3-11(17)4-2-9/h1-7H,8H2,(H,19,23)(H,20,21,22)
InChIKeySUEJYPYIOGPNMO-UHFFFAOYSA-N
MW331.74 g/mol
LogP2.59
Rot. Bonds4

About 2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide

2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide (PubChem CID 56801937) has the molecular formula C15H11ClFN5O and a molecular weight of 331.74 g/mol. Its IUPAC name is 2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide
PubChem CID56801937
Molecular FormulaC15H11ClFN5O
Molecular Weight331.74 g/mol
Exact Mass331.06
IUPAC Name2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)c1ccnc(Cl)c1
InChIInChI=1S/C15H11ClFN5O/c16-12-7-10(5-6-18-12)15(23)19-8-13-20-14(22-21-13)9-1-3-11(17)4-2-9/h1-7H,8H2,(H,19,23)(H,20,21,22)
InChIKeySUEJYPYIOGPNMO-UHFFFAOYSA-N
XLogP2.59
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide (CID 56801937) is 2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide is O=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide?
The InChIKey is SUEJYPYIOGPNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN5O/c16-12-7-10(5-6-18-12)15(23)19-8-13-20-14(22-21-13)9-1-3-11(17)4-2-9/h1-7H,8H2,(H,19,23)(H,20,21,22).
What are the key properties of 2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide?
2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide has a molecular weight of 331.74 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 56801937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).