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

C17H18ClN5OS — CID 7259558

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN5OS/c1-9-8-14(10(2)23(9)13-6-4-12(18)5-7-13)15(24)11(3)25-17-20-16(19)21-22-17/h4-8,11H,1-3H3,(H3,19,20,21,22)/t11-/m0/s1
InChIKeyNUIXSRWZCVFJPZ-NSHDSACASA-N
MW375.89 g/mol
LogP3.81
Rot. Bonds5

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

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 7259558) has the molecular formula C17H18ClN5OS and a molecular weight of 375.89 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID7259558
Molecular FormulaC17H18ClN5OS
Molecular Weight375.89 g/mol
Exact Mass375.09
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN5OS/c1-9-8-14(10(2)23(9)13-6-4-12(18)5-7-13)15(24)11(3)25-17-20-16(19)21-22-17/h4-8,11H,1-3H3,(H3,19,20,21,22)/t11-/m0/s1
InChIKeyNUIXSRWZCVFJPZ-NSHDSACASA-N
XLogP3.81
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 40550348
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
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 5217124
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 8010810
methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2435923
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one
CID 2639060
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8010233
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 120505660
[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of (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) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is Cc1cc(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is NUIXSRWZCVFJPZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClN5OS/c1-9-8-14(10(2)23(9)13-6-4-12(18)5-7-13)15(24)11(3)25-17-20-16(19)21-22-17/h4-8,11H,1-3H3,(H3,19,20,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 375.89 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 7259558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).