2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide

C15H13ClN6O — CID 7451552

IUPAC2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cccnc1Cl)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C15H13ClN6O/c1-9(19-15(23)11-3-2-6-18-12(11)16)13-20-14(22-21-13)10-4-7-17-8-5-10/h2-9H,1H3,(H,19,23)(H,20,21,22)/t9-/m1/s1
InChIKeyIRRGKLMTAYOKTJ-SECBINFHSA-N
MW328.76 g/mol
LogP2.41
Rot. Bonds4

About 2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide

2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide (PubChem CID 7451552) has the molecular formula C15H13ClN6O and a molecular weight of 328.76 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
PubChem CID7451552
Molecular FormulaC15H13ClN6O
Molecular Weight328.76 g/mol
Exact Mass328.08
IUPAC Name2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cccnc1Cl)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C15H13ClN6O/c1-9(19-15(23)11-3-2-6-18-12(11)16)13-20-14(22-21-13)10-4-7-17-8-5-10/h2-9H,1H3,(H,19,23)(H,20,21,22)/t9-/m1/s1
InChIKeyIRRGKLMTAYOKTJ-SECBINFHSA-N
XLogP2.41
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide
CID 7451540
2-hydroxy-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 143616095
N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 51493984
2-(3-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 16674422
2-chloro-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide
CID 17328691
2-chloro-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide
CID 7657098
1-(4-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 16674426
1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
CID 7451545
2-methyl-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-5-carboxamide
CID 46963211
2-chloro-N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 60737127
3-cyclopentyl-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 16672583
N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide
CID 7451536

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide (CID 7451552) is 2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cccnc1Cl)c1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of 2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is IRRGKLMTAYOKTJ-SECBINFHSA-N. The full InChI is InChI=1S/C15H13ClN6O/c1-9(19-15(23)11-3-2-6-18-12(11)16)13-20-14(22-21-13)10-4-7-17-8-5-10/h2-9H,1H3,(H,19,23)(H,20,21,22)/t9-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide?
2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 328.76 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 7451552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).