(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

C17H17ClN4OS — CID 40550348

IUPAC(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESCc1cc(C(=O)[C@H](C)Sc2ncn[nH]2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4OS/c1-10-8-15(16(23)12(3)24-17-19-9-20-21-17)11(2)22(10)14-6-4-13(18)5-7-14/h4-9,12H,1-3H3,(H,19,20,21)/t12-/m0/s1
InChIKeyGFAJLZWYSUDHGJ-LBPRGKRZSA-N
MW360.87 g/mol
LogP4.23
Rot. Bonds5

About (2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (PubChem CID 40550348) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is (2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
PubChem CID40550348
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESCc1cc(C(=O)[C@H](C)Sc2ncn[nH]2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4OS/c1-10-8-15(16(23)12(3)24-17-19-9-20-21-17)11(2)22(10)14-6-4-13(18)5-7-14/h4-9,12H,1-3H3,(H,19,20,21)/t12-/m0/s1
InChIKeyGFAJLZWYSUDHGJ-LBPRGKRZSA-N
XLogP4.23
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 40550336
(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 8706618
[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626216
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 41112407
(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
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 120505660
(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7865453

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (CID 40550348) is (2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is Cc1cc(C(=O)[C@H](C)Sc2ncn[nH]2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The InChIKey is GFAJLZWYSUDHGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-10-8-15(16(23)12(3)24-17-19-9-20-21-17)11(2)22(10)14-6-4-13(18)5-7-14/h4-9,12H,1-3H3,(H,19,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one has a molecular weight of 360.87 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is sourced from PubChem (CID 40550348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).