3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

C19H18N4O2S — CID 126610073

IUPAC3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
SMILESC=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)cc(C)n4C)o2)n1
InChIInChI=1S/C19H18N4O2S/c1-11-8-14-9-13(4-5-15(14)23(11)3)16-6-7-17(25-16)18-20-19(22-21-18)26-10-12(2)24/h4-9,24H,2,10H2,1,3H3,(H,20,21,22)
InChIKeyDPLHVXZODJSFQQ-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.70
Rot. Bonds5

About 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (PubChem CID 126610073) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
PubChem CID126610073
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
SMILESC=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)cc(C)n4C)o2)n1
InChIInChI=1S/C19H18N4O2S/c1-11-8-14-9-13(4-5-15(14)23(11)3)16-6-7-17(25-16)18-20-19(22-21-18)26-10-12(2)24/h4-9,24H,2,10H2,1,3H3,(H,20,21,22)
InChIKeyDPLHVXZODJSFQQ-UHFFFAOYSA-N
XLogP4.70
TPSA79.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The IUPAC name of 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (CID 126610073) is 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.
What is the SMILES notation for 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The canonical SMILES for 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is C=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)cc(C)n4C)o2)n1.
What is the InChIKey of 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The InChIKey is DPLHVXZODJSFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-11-8-14-9-13(4-5-15(14)23(11)3)16-6-7-17(25-16)18-20-19(22-21-18)26-10-12(2)24/h4-9,24H,2,10H2,1,3H3,(H,20,21,22).
What are the key properties of 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol has a molecular weight of 366.45 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is sourced from PubChem (CID 126610073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).