3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole

C20H19N5S — CID 112795336

IUPAC3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
SMILESCc1ccc(-n2c(SCCn3ccnc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C20H19N5S/c1-16-7-9-18(10-8-16)25-19(17-5-3-2-4-6-17)22-23-20(25)26-14-13-24-12-11-21-15-24/h2-12,15H,13-14H2,1H3
InChIKeyXJHVXMCIEZUVOJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.23
Rot. Bonds6

About 3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole

3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole (PubChem CID 112795336) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
PubChem CID112795336
Molecular FormulaC20H19N5S
Molecular Weight361.47 g/mol
Exact Mass361.14
IUPAC Name3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
SMILESCc1ccc(-n2c(SCCn3ccnc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C20H19N5S/c1-16-7-9-18(10-8-16)25-19(17-5-3-2-4-6-17)22-23-20(25)26-14-13-24-12-11-21-15-24/h2-12,15H,13-14H2,1H3
InChIKeyXJHVXMCIEZUVOJ-UHFFFAOYSA-N
XLogP4.23
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 1151000
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 78859239
4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 86776911
(1S)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 51927861
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1051340
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 51135523
3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole
CID 866235

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole (CID 112795336) is 3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole is Cc1ccc(-n2c(SCCn3ccnc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole?
The InChIKey is XJHVXMCIEZUVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5S/c1-16-7-9-18(10-8-16)25-19(17-5-3-2-4-6-17)22-23-20(25)26-14-13-24-12-11-21-15-24/h2-12,15H,13-14H2,1H3.
What are the key properties of 3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole?
3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 361.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 112795336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).