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

C15H12ClN3S — CID 47003671

IUPAC3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3S/c1-20-15-18-17-14(11-7-9-12(16)10-8-11)19(15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyBHJVKDVTAPXZBW-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.31
Rot. Bonds3

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

3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole (PubChem CID 47003671) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
PubChem CID47003671
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3S/c1-20-15-18-17-14(11-7-9-12(16)10-8-11)19(15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyBHJVKDVTAPXZBW-UHFFFAOYSA-N
XLogP4.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 11077118
3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one
CID 5215816
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
4-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 40560058
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 40552549
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514442
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 52729529
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7169017

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole (CID 47003671) is 3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole is CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The InChIKey is BHJVKDVTAPXZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c1-20-15-18-17-14(11-7-9-12(16)10-8-11)19(15)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole has a molecular weight of 301.80 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 47003671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).