6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide

C9H8ClN5O — CID 60983185

IUPAC6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1ccc(Cl)nc1
InChIInChI=1S/C9H8ClN5O/c10-7-2-1-6(3-11-7)9(16)12-4-8-13-5-14-15-8/h1-3,5H,4H2,(H,12,16)(H,13,14,15)
InChIKeyOTTBWUHFRCEHDC-UHFFFAOYSA-N
MW237.65 g/mol
LogP0.78
Rot. Bonds3

About 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide

6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide (PubChem CID 60983185) has the molecular formula C9H8ClN5O and a molecular weight of 237.65 g/mol. Its IUPAC name is 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
PubChem CID60983185
Molecular FormulaC9H8ClN5O
Molecular Weight237.65 g/mol
Exact Mass237.04
IUPAC Name6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1ccc(Cl)nc1
InChIInChI=1S/C9H8ClN5O/c10-7-2-1-6(3-11-7)9(16)12-4-8-13-5-14-15-8/h1-3,5H,4H2,(H,12,16)(H,13,14,15)
InChIKeyOTTBWUHFRCEHDC-UHFFFAOYSA-N
XLogP0.78
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 50.78
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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Related Compounds

6-hydrazinyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 64525579
2,6-dichloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 61041672
4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64530382
6-(1,2,4-triazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 60982812
4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982539
3,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883677
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113244827
5-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 55021438
3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60983434
6-chloro-N-(pyridazin-3-ylmethyl)pyridine-3-carboxamide
CID 106832257
1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
CID 132968619

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide (CID 60983185) is 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide is O=C(NCc1ncn[nH]1)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide?
The InChIKey is OTTBWUHFRCEHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O/c10-7-2-1-6(3-11-7)9(16)12-4-8-13-5-14-15-8/h1-3,5H,4H2,(H,12,16)(H,13,14,15).
What are the key properties of 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide?
6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide has a molecular weight of 237.65 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 60983185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).