3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C19H18N4OS — CID 2299442

IUPAC3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(CCCO)n2-c2ccccc2)c1
InChIInChI=1S/C19H18N4OS/c20-13-15-6-4-7-16(12-15)14-25-19-22-21-18(10-5-11-24)23(19)17-8-2-1-3-9-17/h1-4,6-9,12,24H,5,10-11,14H2
InChIKeyMGILWUAWAQSFFQ-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.36
Rot. Bonds7

About 3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 2299442) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID2299442
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(CCCO)n2-c2ccccc2)c1
InChIInChI=1S/C19H18N4OS/c20-13-15-6-4-7-16(12-15)14-25-19-22-21-18(10-5-11-24)23(19)17-8-2-1-3-9-17/h1-4,6-9,12,24H,5,10-11,14H2
InChIKeyMGILWUAWAQSFFQ-UHFFFAOYSA-N
XLogP3.36
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 2299442) is 3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nnc(CCCO)n2-c2ccccc2)c1.
What is the InChIKey of 3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is MGILWUAWAQSFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c20-13-15-6-4-7-16(12-15)14-25-19-22-21-18(10-5-11-24)23(19)17-8-2-1-3-9-17/h1-4,6-9,12,24H,5,10-11,14H2.
What are the key properties of 3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 350.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2299442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).