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

C11H9ClN4S — CID 685255

IUPAC3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1cnnc1SCc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H9ClN4S/c1-16-7-14-15-11(16)17-6-9-3-2-8(5-13)4-10(9)12/h2-4,7H,6H2,1H3
InChIKeyKXUXFXLSEGCVPS-UHFFFAOYSA-N
MW264.74 g/mol
LogP2.63
Rot. Bonds3

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

3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 685255) has the molecular formula C11H9ClN4S and a molecular weight of 264.74 g/mol. Its IUPAC name is 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID685255
Molecular FormulaC11H9ClN4S
Molecular Weight264.74 g/mol
Exact Mass264.02
IUPAC Name3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1cnnc1SCc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H9ClN4S/c1-16-7-14-15-11(16)17-6-9-3-2-8(5-13)4-10(9)12/h2-4,7H,6H2,1H3
InChIKeyKXUXFXLSEGCVPS-UHFFFAOYSA-N
XLogP2.63
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-Chloro-4-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 613711
3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 903937
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 2380776
3-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 609257
4-tert-Butyl-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide
CID 610340
3-[(6-Chloro-2-fluorophenyl)methylthio]-4-methyl-1,2,4-triazole
CID 4454021
3-[(2,4-Dichlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 760884
3-[(2,6-Dichlorophenyl)methylthio]-4-methyl-1,2,4-triazole
CID 777905
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746492
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 9515067
3-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 31352531
3-Fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 41841865

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 685255) is 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cn1cnnc1SCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is KXUXFXLSEGCVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S/c1-16-7-14-15-11(16)17-6-9-3-2-8(5-13)4-10(9)12/h2-4,7H,6H2,1H3.
What are the key properties of 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 264.74 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 685255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).