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

C16H13Cl2N5O — CID 7451540

IUPAC2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cccnc1Cl)c1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H13Cl2N5O/c1-9(20-16(24)12-3-2-8-19-13(12)18)14-21-15(23-22-14)10-4-6-11(17)7-5-10/h2-9H,1H3,(H,20,24)(H,21,22,23)/t9-/m1/s1
InChIKeyQGDILNUMMBOJNB-SECBINFHSA-N
MW362.22 g/mol
LogP3.66
Rot. Bonds4

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

2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide (PubChem CID 7451540) has the molecular formula C16H13Cl2N5O and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide
PubChem CID7451540
Molecular FormulaC16H13Cl2N5O
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC Name2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cccnc1Cl)c1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H13Cl2N5O/c1-9(20-16(24)12-3-2-8-19-13(12)18)14-21-15(23-22-14)10-4-6-11(17)7-5-10/h2-9H,1H3,(H,20,24)(H,21,22,23)/t9-/m1/s1
InChIKeyQGDILNUMMBOJNB-SECBINFHSA-N
XLogP3.66
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.66
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

2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 7451552
2-hydroxy-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 143616095
N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide
CID 7451536
N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 51493984
2-chloro-N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 60737127
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
2-chloro-N-[(1R)-1-(3-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 26908020
N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide
CID 126470559
2-chloro-N-(3-ethylpentan-2-yl)pyridine-3-carboxamide
CID 63836533
1-(4-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 16674426
2-(3-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 16674422

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide (CID 7451540) is 2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cccnc1Cl)c1nc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is QGDILNUMMBOJNB-SECBINFHSA-N. The full InChI is InChI=1S/C16H13Cl2N5O/c1-9(20-16(24)12-3-2-8-19-13(12)18)14-21-15(23-22-14)10-4-6-11(17)7-5-10/h2-9H,1H3,(H,20,24)(H,21,22,23)/t9-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide?
2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 362.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 7451540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).