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

C20H19N5OS — CID 4797602

IUPAC4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H19N5OS/c21-14-16-6-8-17(9-7-16)15-27-20-23-22-19(24-10-12-26-13-11-24)25(20)18-4-2-1-3-5-18/h1-9H,10-13,15H2
InChIKeyXQFLFVYWJHNWAS-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.27
Rot. Bonds5

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

4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 4797602) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID4797602
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H19N5OS/c21-14-16-6-8-17(9-7-16)15-27-20-23-22-19(24-10-12-26-13-11-24)25(20)18-4-2-1-3-5-18/h1-9H,10-13,15H2
InChIKeyXQFLFVYWJHNWAS-UHFFFAOYSA-N
XLogP3.27
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 4797602) is 4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is XQFLFVYWJHNWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c21-14-16-6-8-17(9-7-16)15-27-20-23-22-19(24-10-12-26-13-11-24)25(20)18-4-2-1-3-5-18/h1-9H,10-13,15H2.
What are the key properties of 4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 377.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4797602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).