4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C11H9ClN4S — CID 63538783

IUPAC4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCc1nnc(Sc2cc(Cl)ccc2C#N)n1C
InChIInChI=1S/C11H9ClN4S/c1-7-14-15-11(16(7)2)17-10-5-9(12)4-3-8(10)6-13/h3-5H,1-2H3
InChIKeyBHJYSFNRIFEEGU-UHFFFAOYSA-N
MW264.74 g/mol
LogP2.80
Rot. Bonds2

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

4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 63538783) has the molecular formula C11H9ClN4S and a molecular weight of 264.74 g/mol. Its IUPAC name is 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID63538783
Molecular FormulaC11H9ClN4S
Molecular Weight264.74 g/mol
Exact Mass264.02
IUPAC Name4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCc1nnc(Sc2cc(Cl)ccc2C#N)n1C
InChIInChI=1S/C11H9ClN4S/c1-7-14-15-11(16(7)2)17-10-5-9(12)4-3-8(10)6-13/h3-5H,1-2H3
InChIKeyBHJYSFNRIFEEGU-UHFFFAOYSA-N
XLogP2.80
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 63538783) is 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cc1nnc(Sc2cc(Cl)ccc2C#N)n1C.
What is the InChIKey of 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is BHJYSFNRIFEEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S/c1-7-14-15-11(16(7)2)17-10-5-9(12)4-3-8(10)6-13/h3-5H,1-2H3.
What are the key properties of 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 264.74 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 63538783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).