4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole

C14H16F3N3S — CID 60607039

IUPAC4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cc(C)c(CSc2nncn2CC(F)(F)F)c(C)c1
InChIInChI=1S/C14H16F3N3S/c1-9-4-10(2)12(11(3)5-9)6-21-13-19-18-8-20(13)7-14(15,16)17/h4-5,8H,6-7H2,1-3H3
InChIKeyDJTNQAATWZGMPG-UHFFFAOYSA-N
MW315.36 g/mol
LogP4.06
Rot. Bonds4

About 4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole

4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 60607039) has the molecular formula C14H16F3N3S and a molecular weight of 315.36 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID60607039
Molecular FormulaC14H16F3N3S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC Name4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cc(C)c(CSc2nncn2CC(F)(F)F)c(C)c1
InChIInChI=1S/C14H16F3N3S/c1-9-4-10(2)12(11(3)5-9)6-21-13-19-18-8-20(13)7-14(15,16)17/h4-5,8H,6-7H2,1-3H3
InChIKeyDJTNQAATWZGMPG-UHFFFAOYSA-N
XLogP4.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole (CID 60607039) is 4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole is Cc1cc(C)c(CSc2nncn2CC(F)(F)F)c(C)c1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is DJTNQAATWZGMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3S/c1-9-4-10(2)12(11(3)5-9)6-21-13-19-18-8-20(13)7-14(15,16)17/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole?
4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 315.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 60607039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).