1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H20N4O2S — CID 7817001

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1C1CC1
InChIInChI=1S/C18H20N4O2S/c1-11-9-14(12(2)22(11)13-6-7-13)15(23)10-25-18-20-19-17(21(18)3)16-5-4-8-24-16/h4-5,8-9,13H,6-7,10H2,1-3H3
InChIKeyBUWRGMTVGMLUEE-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.80
Rot. Bonds6

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7817001) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7817001
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1C1CC1
InChIInChI=1S/C18H20N4O2S/c1-11-9-14(12(2)22(11)13-6-7-13)15(23)10-25-18-20-19-17(21(18)3)16-5-4-8-24-16/h4-5,8-9,13H,6-7,10H2,1-3H3
InChIKeyBUWRGMTVGMLUEE-UHFFFAOYSA-N
XLogP3.80
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7817001) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BUWRGMTVGMLUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-11-9-14(12(2)22(11)13-6-7-13)15(23)10-25-18-20-19-17(21(18)3)16-5-4-8-24-16/h4-5,8-9,13H,6-7,10H2,1-3H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 356.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7817001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).