(3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide

C15H14ClN5O — CID 125432197

IUPAC(3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)Nc1ncn[nH]1
InChIInChI=1S/C15H14ClN5O/c16-12-5-3-11(4-6-12)13(21-7-1-2-8-21)9-14(22)19-15-17-10-18-20-15/h1-8,10,13H,9H2,(H2,17,18,19,20,22)/t13-/m0/s1
InChIKeyYQXYDOVRYIBCQV-ZDUSSCGKSA-N
MW315.76 g/mol
LogP2.88
Rot. Bonds5

About (3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide

(3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 125432197) has the molecular formula C15H14ClN5O and a molecular weight of 315.76 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID125432197
Molecular FormulaC15H14ClN5O
Molecular Weight315.76 g/mol
Exact Mass315.09
IUPAC Name(3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)Nc1ncn[nH]1
InChIInChI=1S/C15H14ClN5O/c16-12-5-3-11(4-6-12)13(21-7-1-2-8-21)9-14(22)19-15-17-10-18-20-15/h1-8,10,13H,9H2,(H2,17,18,19,20,22)/t13-/m0/s1
InChIKeyYQXYDOVRYIBCQV-ZDUSSCGKSA-N
XLogP2.88
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-chlorophenyl)-N-(2-methoxy-3-pyridinyl)-3-pyrrol-1-ylpropanamide
CID 125432558
2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 121240807
2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219829
(3R)-3-(4-chlorophenyl)-N-(2-imidazol-1-ylethyl)-3-pyrrol-1-ylpropanamide
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3-pyrazol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 61216623
3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-pyrrol-1-ylpropanamide
CID 110204989
(3R)-3-(4-chlorophenyl)-N-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-pyrrol-1-ylpropanamide
CID 125431434
2-(4-chloroindol-1-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
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(3R)-N-(1H-imidazol-2-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
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N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712238
N-(1H-1,2,4-triazol-5-yl)butanamide
CID 5020131
(3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 125432197) is (3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide is O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)Nc1ncn[nH]1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is YQXYDOVRYIBCQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14ClN5O/c16-12-5-3-11(4-6-12)13(21-7-1-2-8-21)9-14(22)19-15-17-10-18-20-15/h1-8,10,13H,9H2,(H2,17,18,19,20,22)/t13-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide?
(3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 315.76 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 125432197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).