2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol

C13H14F3N3S — CID 42634132

IUPAC2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S
InChIInChI=1S/C13H14F3N3S/c1-7(2)9-4-8(3)11(20)5-10(9)19-6-17-12(18-19)13(14,15)16/h4-7,20H,1-3H3
InChIKeyHQBVEKVPKSEEHT-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.01
Rot. Bonds2

About 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol

2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (PubChem CID 42634132) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
PubChem CID42634132
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S
InChIInChI=1S/C13H14F3N3S/c1-7(2)9-4-8(3)11(20)5-10(9)19-6-17-12(18-19)13(14,15)16/h4-7,20H,1-3H3
InChIKeyHQBVEKVPKSEEHT-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The IUPAC name of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (CID 42634132) is 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is Cc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The InChIKey is HQBVEKVPKSEEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-7(2)9-4-8(3)11(20)5-10(9)19-6-17-12(18-19)13(14,15)16/h4-7,20H,1-3H3.
What are the key properties of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol has a molecular weight of 301.34 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is sourced from PubChem (CID 42634132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).