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

C11H10N4S — CID 6461519

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1nc(SCc2ccccc2C#N)n[nH]1
InChIInChI=1S/C11H10N4S/c1-8-13-11(15-14-8)16-7-10-5-3-2-4-9(10)6-12/h2-5H,7H2,1H3,(H,13,14,15)
InChIKeyASJIVZUKXCWZJB-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.28
Rot. Bonds3

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 6461519) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID6461519
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1nc(SCc2ccccc2C#N)n[nH]1
InChIInChI=1S/C11H10N4S/c1-8-13-11(15-14-8)16-7-10-5-3-2-4-9(10)6-12/h2-5H,7H2,1H3,(H,13,14,15)
InChIKeyASJIVZUKXCWZJB-UHFFFAOYSA-N
XLogP2.28
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 6461519) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cc1nc(SCc2ccccc2C#N)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is ASJIVZUKXCWZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c1-8-13-11(15-14-8)16-7-10-5-3-2-4-9(10)6-12/h2-5H,7H2,1H3,(H,13,14,15).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 230.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 6461519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).