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

C11H12ClN5O — CID 64546919

IUPAC6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)c1cccc(Cl)n1
InChIInChI=1S/C11H12ClN5O/c12-9-4-1-3-8(16-9)11(18)13-6-2-5-10-14-7-15-17-10/h1,3-4,7H,2,5-6H2,(H,13,18)(H,14,15,17)
InChIKeyTZUNVLHKYZBCJP-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.22
Rot. Bonds5

About 6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide

6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide (PubChem CID 64546919) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
PubChem CID64546919
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)c1cccc(Cl)n1
InChIInChI=1S/C11H12ClN5O/c12-9-4-1-3-8(16-9)11(18)13-6-2-5-10-14-7-15-17-10/h1,3-4,7H,2,5-6H2,(H,13,18)(H,14,15,17)
InChIKeyTZUNVLHKYZBCJP-UHFFFAOYSA-N
XLogP1.22
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyridine-2-carboxamide
CID 62239437
6-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyridine-3-carboxylic acid
CID 64523165
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641
5-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
CID 64546656
6-chloro-N-(5-hydroxypentyl)pyridine-2-carboxamide
CID 107317157
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
3,4,5-trichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
CID 64547327
6-hydrazinyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridazine-3-carboxamide
CID 64524982
N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-carboxamide
CID 64548665
3-amino-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518359
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 106491058
2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518360

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide (CID 64546919) is 6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide is O=C(NCCCc1ncn[nH]1)c1cccc(Cl)n1.
What is the InChIKey of 6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide?
The InChIKey is TZUNVLHKYZBCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c12-9-4-1-3-8(16-9)11(18)13-6-2-5-10-14-7-15-17-10/h1,3-4,7H,2,5-6H2,(H,13,18)(H,14,15,17).
What are the key properties of 6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide?
6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide has a molecular weight of 265.70 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide is sourced from PubChem (CID 64546919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).