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

C16H19N5OS — CID 900767

IUPAC4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCn1c(CN2CCOCC2)nnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C16H19N5OS/c1-20-15(11-21-6-8-22-9-7-21)18-19-16(20)23-12-14-4-2-13(10-17)3-5-14/h2-5H,6-9,11-12H2,1H3
InChIKeyOTJFMVZVGVIPDA-UHFFFAOYSA-N
MW329.43 g/mol
LogP1.81
Rot. Bonds5

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

4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 900767) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID900767
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCn1c(CN2CCOCC2)nnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C16H19N5OS/c1-20-15(11-21-6-8-22-9-7-21)18-19-16(20)23-12-14-4-2-13(10-17)3-5-14/h2-5H,6-9,11-12H2,1H3
InChIKeyOTJFMVZVGVIPDA-UHFFFAOYSA-N
XLogP1.81
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 900767) is 4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is Cn1c(CN2CCOCC2)nnc1SCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is OTJFMVZVGVIPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-20-15(11-21-6-8-22-9-7-21)18-19-16(20)23-12-14-4-2-13(10-17)3-5-14/h2-5H,6-9,11-12H2,1H3.
What are the key properties of 4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 329.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 900767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).