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

C11H10N4S — CID 42117282

IUPAC3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1nc(SCc2cccc(C#N)c2)n[nH]1
InChIInChI=1S/C11H10N4S/c1-8-13-11(15-14-8)16-7-10-4-2-3-9(5-10)6-12/h2-5H,7H2,1H3,(H,13,14,15)
InChIKeyWTCKURZMDIMZNU-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.28
Rot. Bonds3

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

3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 42117282) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID42117282
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1nc(SCc2cccc(C#N)c2)n[nH]1
InChIInChI=1S/C11H10N4S/c1-8-13-11(15-14-8)16-7-10-4-2-3-9(5-10)6-12/h2-5H,7H2,1H3,(H,13,14,15)
InChIKeyWTCKURZMDIMZNU-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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Related Compounds

3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 166195907
3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7878890
3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563475
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
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4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 28915610
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 135266910
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
3-(quinolin-2-ylsulfanylmethyl)benzonitrile
CID 7754771
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 42117282) is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cc1nc(SCc2cccc(C#N)c2)n[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is WTCKURZMDIMZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c1-8-13-11(15-14-8)16-7-10-4-2-3-9(5-10)6-12/h2-5H,7H2,1H3,(H,13,14,15).
What are the key properties of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
3-[(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 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42117282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).