3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole

C19H20ClN3S — CID 2743102

IUPAC3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3S/c1-19(2,3)14-7-5-13(6-8-14)17-21-22-18(24-4)23(17)16-11-9-15(20)10-12-16/h5-12H,1-4H3
InChIKeyGOOVRCVYQWRKGA-UHFFFAOYSA-N
MW357.91 g/mol
LogP5.61
Rot. Bonds3

About 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole

3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 2743102) has the molecular formula C19H20ClN3S and a molecular weight of 357.91 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID2743102
Molecular FormulaC19H20ClN3S
Molecular Weight357.91 g/mol
Exact Mass357.11
IUPAC Name3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3S/c1-19(2,3)14-7-5-13(6-8-14)17-21-22-18(24-4)23(17)16-11-9-15(20)10-12-16/h5-12H,1-4H3
InChIKeyGOOVRCVYQWRKGA-UHFFFAOYSA-N
XLogP5.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.91
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole (CID 2743102) is 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is GOOVRCVYQWRKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3S/c1-19(2,3)14-7-5-13(6-8-14)17-21-22-18(24-4)23(17)16-11-9-15(20)10-12-16/h5-12H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 357.91 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 2743102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).