5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole

C16H17N3O2S — CID 11232303

IUPAC5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole
SMILESCc1ccc(C2CN=NN2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-12-3-5-13(6-4-12)16-11-17-18-19(16)14-7-9-15(10-8-14)22(2,20)21/h3-10,16H,11H2,1-2H3
InChIKeyVACQHIDAQPRZHH-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.33
Rot. Bonds3

About 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole

5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole (PubChem CID 11232303) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole
PubChem CID11232303
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole
SMILESCc1ccc(C2CN=NN2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-12-3-5-13(6-4-12)16-11-17-18-19(16)14-7-9-15(10-8-14)22(2,20)21/h3-10,16H,11H2,1-2H3
InChIKeyVACQHIDAQPRZHH-UHFFFAOYSA-N
XLogP3.33
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-(4-fluorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 44632375
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 71408472
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
(3R)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 10134720
4-[3-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127035964
5-(4-bromophenyl)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 126842562
5-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 118855465
4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium
CID 22009554
2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
CID 10663833
3-methyl-1-(4-methylsulfonylphenyl)pyrazole
CID 90328454
2-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrrole
CID 54105275
2-(4-methylphenyl)-1-methylsulfonylpyrrolidine
CID 53003266

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole?
The IUPAC name of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole (CID 11232303) is 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole.
What is the SMILES notation for 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole?
The canonical SMILES for 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole is Cc1ccc(C2CN=NN2c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole?
The InChIKey is VACQHIDAQPRZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-12-3-5-13(6-4-12)16-11-17-18-19(16)14-7-9-15(10-8-14)22(2,20)21/h3-10,16H,11H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole?
5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole has a molecular weight of 315.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-4,5-dihydrotriazole is sourced from PubChem (CID 11232303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).