1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H22N4O2S — CID 31110750

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccco3)n2CC(C)C)c(C)[nH]1
InChIInChI=1S/C18H22N4O2S/c1-11(2)9-22-17(16-6-5-7-24-16)20-21-18(22)25-10-15(23)14-8-12(3)19-13(14)4/h5-8,11,19H,9-10H2,1-4H3
InChIKeyADRLHMAJNCNXBU-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.11
Rot. Bonds7

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 31110750) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID31110750
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccco3)n2CC(C)C)c(C)[nH]1
InChIInChI=1S/C18H22N4O2S/c1-11(2)9-22-17(16-6-5-7-24-16)20-21-18(22)25-10-15(23)14-8-12(3)19-13(14)4/h5-8,11,19H,9-10H2,1-4H3
InChIKeyADRLHMAJNCNXBU-UHFFFAOYSA-N
XLogP4.11
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16513553
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513651
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
N-[4-[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 17439283
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 84603271
6-amino-5-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24566226
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51209528
N-(ethylcarbamoyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513613
N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 29384492
3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 24652063
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 8557711
N-benzyl-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16513591

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 31110750) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2CC(C)C)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ADRLHMAJNCNXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-11(2)9-22-17(16-6-5-7-24-16)20-21-18(22)25-10-15(23)14-8-12(3)19-13(14)4/h5-8,11,19H,9-10H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 358.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 31110750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).