4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile

C20H20N4O3S — CID 55410154

IUPAC4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnc(C3CC3)n2Cc2ccco2)cc1
InChIInChI=1S/C20H20N4O3S/c21-10-14-3-7-17(8-4-14)27-12-16(25)13-28-20-23-22-19(15-5-6-15)24(20)11-18-2-1-9-26-18/h1-4,7-9,15-16,25H,5-6,11-13H2
InChIKeyBJWWOQWUFQVMIO-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.20
Rot. Bonds9

About 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile

4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile (PubChem CID 55410154) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
PubChem CID55410154
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnc(C3CC3)n2Cc2ccco2)cc1
InChIInChI=1S/C20H20N4O3S/c21-10-14-3-7-17(8-4-14)27-12-16(25)13-28-20-23-22-19(15-5-6-15)24(20)11-18-2-1-9-26-18/h1-4,7-9,15-16,25H,5-6,11-13H2
InChIKeyBJWWOQWUFQVMIO-UHFFFAOYSA-N
XLogP3.20
TPSA97.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile (CID 55410154) is 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CSc2nnc(C3CC3)n2Cc2ccco2)cc1.
What is the InChIKey of 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is BJWWOQWUFQVMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c21-10-14-3-7-17(8-4-14)27-12-16(25)13-28-20-23-22-19(15-5-6-15)24(20)11-18-2-1-9-26-18/h1-4,7-9,15-16,25H,5-6,11-13H2.
What are the key properties of 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 396.47 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 55410154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).