2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine

C12H13F3N4S — CID 2744618

IUPAC2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1nc(Sc2ccc(C(F)(F)F)cn2)n[nH]1
InChIInChI=1S/C12H13F3N4S/c1-11(2,3)9-17-10(19-18-9)20-8-5-4-7(6-16-8)12(13,14)15/h4-6H,1-3H3,(H,17,18,19)
InChIKeyMNNHKXJICQHUMB-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.67
Rot. Bonds2

About 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine

2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 2744618) has the molecular formula C12H13F3N4S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID2744618
Molecular FormulaC12H13F3N4S
Molecular Weight302.32 g/mol
Exact Mass302.08
IUPAC Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1nc(Sc2ccc(C(F)(F)F)cn2)n[nH]1
InChIInChI=1S/C12H13F3N4S/c1-11(2,3)9-17-10(19-18-9)20-8-5-4-7(6-16-8)12(13,14)15/h4-6H,1-3H3,(H,17,18,19)
InChIKeyMNNHKXJICQHUMB-UHFFFAOYSA-N
XLogP3.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine (CID 2744618) is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine is CC(C)(C)c1nc(Sc2ccc(C(F)(F)F)cn2)n[nH]1.
What is the InChIKey of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is MNNHKXJICQHUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c1-11(2,3)9-17-10(19-18-9)20-8-5-4-7(6-16-8)12(13,14)15/h4-6H,1-3H3,(H,17,18,19).
What are the key properties of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine?
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 302.32 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2744618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).