1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile

C11H10N4S — CID 79228389

IUPAC1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCSc2ccccc2)n1
InChIInChI=1S/C11H10N4S/c12-8-11-13-9-15(14-11)6-7-16-10-4-2-1-3-5-10/h1-5,9H,6-7H2
InChIKeyTZXZXPQOZBCNGD-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.94
Rot. Bonds4

About 1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile

1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 79228389) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile
PubChem CID79228389
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCSc2ccccc2)n1
InChIInChI=1S/C11H10N4S/c12-8-11-13-9-15(14-11)6-7-16-10-4-2-1-3-5-10/h1-5,9H,6-7H2
InChIKeyTZXZXPQOZBCNGD-UHFFFAOYSA-N
XLogP1.94
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile (CID 79228389) is 1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CCSc2ccccc2)n1.
What is the InChIKey of 1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is TZXZXPQOZBCNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c12-8-11-13-9-15(14-11)6-7-16-10-4-2-1-3-5-10/h1-5,9H,6-7H2.
What are the key properties of 1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile?
1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 230.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 79228389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).