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

C14H20N4OS — CID 78763757

IUPAC1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCn1c(C)cc(C(=O)CSc2nncn2C)c1C
InChIInChI=1S/C14H20N4OS/c1-5-6-18-10(2)7-12(11(18)3)13(19)8-20-14-16-15-9-17(14)4/h7,9H,5-6,8H2,1-4H3
InChIKeyQLFBDKSQJUVTOL-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.62
Rot. Bonds6

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

1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 78763757) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID78763757
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCn1c(C)cc(C(=O)CSc2nncn2C)c1C
InChIInChI=1S/C14H20N4OS/c1-5-6-18-10(2)7-12(11(18)3)13(19)8-20-14-16-15-9-17(14)4/h7,9H,5-6,8H2,1-4H3
InChIKeyQLFBDKSQJUVTOL-UHFFFAOYSA-N
XLogP2.62
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515001
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134010919
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2650383
1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866497
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866515
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2097401
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897477
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
CID 2627286
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7866632
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 31612206

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 78763757) is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCn1c(C)cc(C(=O)CSc2nncn2C)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QLFBDKSQJUVTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-5-6-18-10(2)7-12(11(18)3)13(19)8-20-14-16-15-9-17(14)4/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 292.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 78763757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).