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

C19H21N3S — CID 866235

IUPAC3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCC(C)C)n2-c2ccccc2)cc1
InChIInChI=1S/C19H21N3S/c1-14(2)13-23-19-21-20-18(16-11-9-15(3)10-12-16)22(19)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3
InChIKeyUHPZPOZJSFSXQM-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.99
Rot. Bonds5

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

3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole (PubChem CID 866235) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole
PubChem CID866235
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCC(C)C)n2-c2ccccc2)cc1
InChIInChI=1S/C19H21N3S/c1-14(2)13-23-19-21-20-18(16-11-9-15(3)10-12-16)22(19)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3
InChIKeyUHPZPOZJSFSXQM-UHFFFAOYSA-N
XLogP4.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
CID 112796227
(1S)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 51927861
N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741662
N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042103
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole (CID 866235) is 3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole is Cc1ccc(-c2nnc(SCC(C)C)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole?
The InChIKey is UHPZPOZJSFSXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-14(2)13-23-19-21-20-18(16-11-9-15(3)10-12-16)22(19)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3.
What are the key properties of 3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole?
3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole has a molecular weight of 323.47 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 866235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).