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

C19H19ClN4O — CID 7451536

IUPACN-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide
SMILESC[C@@H](NC(=O)CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C19H19ClN4O/c1-13(21-17(25)12-7-14-5-3-2-4-6-14)18-22-19(24-23-18)15-8-10-16(20)11-9-15/h2-6,8-11,13H,7,12H2,1H3,(H,21,25)(H,22,23,24)/t13-/m1/s1
InChIKeyBWGQGVUUKUJNCC-CYBMUJFWSA-N
MW354.84 g/mol
LogP3.94
Rot. Bonds6

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

N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide (PubChem CID 7451536) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide
PubChem CID7451536
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC NameN-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide
SMILESC[C@@H](NC(=O)CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C19H19ClN4O/c1-13(21-17(25)12-7-14-5-3-2-4-6-14)18-22-19(24-23-18)15-8-10-16(20)11-9-15/h2-6,8-11,13H,7,12H2,1H3,(H,21,25)(H,22,23,24)/t13-/m1/s1
InChIKeyBWGQGVUUKUJNCC-CYBMUJFWSA-N
XLogP3.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 16674422
3-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 113246893
1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
CID 7451545
2-chloro-N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-3-carboxamide
CID 7451540
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide
CID 83280875
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-phenylpropanamide
CID 9441522
N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-phenylpropanamide
CID 10969426
2-hydroxy-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 143616095
N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide
CID 126470559
3-cyclopentyl-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 16672583
2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 7451552
1-(4-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 16674426

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide (CID 7451536) is N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide is C[C@@H](NC(=O)CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide?
The InChIKey is BWGQGVUUKUJNCC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-13(21-17(25)12-7-14-5-3-2-4-6-14)18-22-19(24-23-18)15-8-10-16(20)11-9-15/h2-6,8-11,13H,7,12H2,1H3,(H,21,25)(H,22,23,24)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide?
N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide has a molecular weight of 354.84 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 7451536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).