2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C16H17N5OS — CID 2462773

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C16H17N5OS/c1-10-8-13(11(2)21(10)12-6-4-3-5-7-12)14(22)9-23-16-18-15(17)19-20-16/h3-8H,9H2,1-2H3,(H3,17,18,19,20)
InChIKeyZVORXNZIEPMLHF-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.77
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 2462773) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID2462773
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C16H17N5OS/c1-10-8-13(11(2)21(10)12-6-4-3-5-7-12)14(22)9-23-16-18-15(17)19-20-16/h3-8H,9H2,1-2H3,(H3,17,18,19,20)
InChIKeyZVORXNZIEPMLHF-UHFFFAOYSA-N
XLogP2.77
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.77
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

2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 1236431
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 1288791
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084345
2-[[5-(Benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2084585
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2085296
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 2099657
1-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2125848
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
1-[1-(3,5-Dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2630313
1-[1-(3-Fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 2630328
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2998194
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2998358

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 2462773) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is ZVORXNZIEPMLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-10-8-13(11(2)21(10)12-6-4-3-5-7-12)14(22)9-23-16-18-15(17)19-20-16/h3-8H,9H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 327.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2462773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).