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

C11H10N4S — CID 61346090

IUPAC3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCc1nc(Sc2ccc(C#N)cc2C)n[nH]1
InChIInChI=1S/C11H10N4S/c1-7-5-9(6-12)3-4-10(7)16-11-13-8(2)14-15-11/h3-5H,1-2H3,(H,13,14,15)
InChIKeyDWZDLKUMJHGYDD-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.44
Rot. Bonds2

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

3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 61346090) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID61346090
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCc1nc(Sc2ccc(C#N)cc2C)n[nH]1
InChIInChI=1S/C11H10N4S/c1-7-5-9(6-12)3-4-10(7)16-11-13-8(2)14-15-11/h3-5H,1-2H3,(H,13,14,15)
InChIKeyDWZDLKUMJHGYDD-UHFFFAOYSA-N
XLogP2.44
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 61346090) is 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cc1nc(Sc2ccc(C#N)cc2C)n[nH]1.
What is the InChIKey of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is DWZDLKUMJHGYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c1-7-5-9(6-12)3-4-10(7)16-11-13-8(2)14-15-11/h3-5H,1-2H3,(H,13,14,15).
What are the key properties of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 230.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 61346090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).