3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C20H23ClN4O2S — CID 25418157

IUPAC3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H](C)C(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)n[nH]c1=O
InChIInChI=1S/C20H23ClN4O2S/c1-5-10-24-19(27)22-23-20(24)28-14(4)18(26)17-11-12(2)25(13(17)3)16-8-6-15(21)7-9-16/h6-9,11,14H,5,10H2,1-4H3,(H,22,27)/t14-/m0/s1
InChIKeyITMJYUCQUQWGLM-AWEZNQCLSA-N
MW418.95 g/mol
LogP4.41
Rot. Bonds7

About 3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 25418157) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID25418157
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H](C)C(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)n[nH]c1=O
InChIInChI=1S/C20H23ClN4O2S/c1-5-10-24-19(27)22-23-20(24)28-14(4)18(26)17-11-12(2)25(13(17)3)16-8-6-15(21)7-9-16/h6-9,11,14H,5,10H2,1-4H3,(H,22,27)/t14-/m0/s1
InChIKeyITMJYUCQUQWGLM-AWEZNQCLSA-N
XLogP4.41
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42974855
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 7259558
(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 40550348
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 7837063
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2650383
(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7894557
(2S)-N-(3-acetylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455410
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 8574211
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 8574221
4-butyl-3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 42988609
2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 79391799
3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 114865576

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 25418157) is 3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(S[C@@H](C)C(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)n[nH]c1=O.
What is the InChIKey of 3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ITMJYUCQUQWGLM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-5-10-24-19(27)22-23-20(24)28-14(4)18(26)17-11-12(2)25(13(17)3)16-8-6-15(21)7-9-16/h6-9,11,14H,5,10H2,1-4H3,(H,22,27)/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 418.95 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 25418157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).