2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C20H18N4OS — CID 42799260

IUPAC2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-n2c(SCc3ccccc3C#N)nnc2C2CC2)cc1
InChIInChI=1S/C20H18N4OS/c1-25-18-10-8-17(9-11-18)24-19(14-6-7-14)22-23-20(24)26-13-16-5-3-2-4-15(16)12-21/h2-5,8-11,14H,6-7,13H2,1H3
InChIKeyZNAVAFWRSWFUIR-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.32
Rot. Bonds6

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

2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 42799260) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID42799260
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-n2c(SCc3ccccc3C#N)nnc2C2CC2)cc1
InChIInChI=1S/C20H18N4OS/c1-25-18-10-8-17(9-11-18)24-19(14-6-7-14)22-23-20(24)26-13-16-5-3-2-4-15(16)12-21/h2-5,8-11,14H,6-7,13H2,1H3
InChIKeyZNAVAFWRSWFUIR-UHFFFAOYSA-N
XLogP4.32
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799257
3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 31131524
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanylmethyl]benzonitrile
CID 3336153
3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24718780
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16564707
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4551570
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 9070503
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 60529200
2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile
CID 16565066
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7207755
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3989614

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 42799260) is 2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is COc1ccc(-n2c(SCc3ccccc3C#N)nnc2C2CC2)cc1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is ZNAVAFWRSWFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-25-18-10-8-17(9-11-18)24-19(14-6-7-14)22-23-20(24)26-13-16-5-3-2-4-15(16)12-21/h2-5,8-11,14H,6-7,13H2,1H3.
What are the key properties of 2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 362.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42799260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).