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

C17H19N5OS — CID 110656714

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1nnc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)n1N
InChIInChI=1S/C17H19N5OS/c1-11-9-15(12(2)21(11)14-7-5-4-6-8-14)16(23)10-24-17-20-19-13(3)22(17)18/h4-9H,10,18H2,1-3H3
InChIKeyLBDGFQNWQUVEEH-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.68
Rot. Bonds5

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

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 110656714) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID110656714
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1nnc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)n1N
InChIInChI=1S/C17H19N5OS/c1-11-9-15(12(2)21(11)14-7-5-4-6-8-14)16(23)10-24-17-20-19-13(3)22(17)18/h4-9H,10,18H2,1-3H3
InChIKeyLBDGFQNWQUVEEH-UHFFFAOYSA-N
XLogP2.68
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3904300
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 18075702
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2485299
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 1183992
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone
CID 110656761
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4285291
methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4819770
dimethyl 5-[3-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2508873
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 46822986
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 110656714) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1nnc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is LBDGFQNWQUVEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-11-9-15(12(2)21(11)14-7-5-4-6-8-14)16(23)10-24-17-20-19-13(3)22(17)18/h4-9H,10,18H2,1-3H3.
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 341.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110656714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).