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

C18H16N4S — CID 7207755

IUPAC2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccccc1-n1c(C)nnc1SCc1ccccc1C#N
InChIInChI=1S/C18H16N4S/c1-13-7-3-6-10-17(13)22-14(2)20-21-18(22)23-12-16-9-5-4-8-15(16)11-19/h3-10H,12H2,1-2H3
InChIKeyQBBKWYWTVARIGM-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.05
Rot. Bonds4

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

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 7207755) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID7207755
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccccc1-n1c(C)nnc1SCc1ccccc1C#N
InChIInChI=1S/C18H16N4S/c1-13-7-3-6-10-17(13)22-14(2)20-21-18(22)23-12-16-9-5-4-8-15(16)11-19/h3-10H,12H2,1-2H3
InChIKeyQBBKWYWTVARIGM-UHFFFAOYSA-N
XLogP4.05
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 41425745
2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile
CID 8692882
3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 84603971
3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 60558736
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4551570
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4576102
(2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 7751991
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 92644615
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
7-hydroxy-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 40550075

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 7207755) is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is Cc1ccccc1-n1c(C)nnc1SCc1ccccc1C#N.
What is the InChIKey of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is QBBKWYWTVARIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-13-7-3-6-10-17(13)22-14(2)20-21-18(22)23-12-16-9-5-4-8-15(16)11-19/h3-10H,12H2,1-2H3.
What are the key properties of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 320.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7207755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).