2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C12H12N4S — CID 6464153

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCc1nc(SCc2ccccc2C#N)n[nH]1
InChIInChI=1S/C12H12N4S/c1-2-11-14-12(16-15-11)17-8-10-6-4-3-5-9(10)7-13/h3-6H,2,8H2,1H3,(H,14,15,16)
InChIKeyJGBDSGJRXANRRE-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.53
Rot. Bonds4

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 6464153) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID6464153
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCc1nc(SCc2ccccc2C#N)n[nH]1
InChIInChI=1S/C12H12N4S/c1-2-11-14-12(16-15-11)17-8-10-6-4-3-5-9(10)7-13/h3-6H,2,8H2,1H3,(H,14,15,16)
InChIKeyJGBDSGJRXANRRE-UHFFFAOYSA-N
XLogP2.53
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 6464153) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is CCc1nc(SCc2ccccc2C#N)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is JGBDSGJRXANRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-2-11-14-12(16-15-11)17-8-10-6-4-3-5-9(10)7-13/h3-6H,2,8H2,1H3,(H,14,15,16).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 6464153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).