3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine

C16H16F3N7S — CID 133369566

IUPAC3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2cc(C(F)(F)F)nc(-c3cccnc3)n2)n1N
InChIInChI=1S/C16H16F3N7S/c1-15(2,3)13-24-25-14(26(13)20)27-11-7-10(16(17,18)19)22-12(23-11)9-5-4-6-21-8-9/h4-8H,20H2,1-3H3
InChIKeyQJHDCTHCWHTLJF-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.31
Rot. Bonds3

About 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine

3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 133369566) has the molecular formula C16H16F3N7S and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID133369566
Molecular FormulaC16H16F3N7S
Molecular Weight395.41 g/mol
Exact Mass395.11
IUPAC Name3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2cc(C(F)(F)F)nc(-c3cccnc3)n2)n1N
InChIInChI=1S/C16H16F3N7S/c1-15(2,3)13-24-25-14(26(13)20)27-11-7-10(16(17,18)19)22-12(23-11)9-5-4-6-21-8-9/h4-8H,20H2,1-3H3
InChIKeyQJHDCTHCWHTLJF-UHFFFAOYSA-N
XLogP3.31
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-ethyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133369354
[4-methyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385477
3-tert-butyl-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369608
3-(furan-2-yl)-5-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,2,4-triazol-4-amine
CID 133374371
3-tert-butyl-5-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,2,4-triazol-4-amine
CID 133492800
[4-methyl-5-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385450
3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420650
N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133380378
N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 136526304
(3R)-3-methyl-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 95629224
methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
CID 133350083
3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one
CID 133367453

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine (CID 133369566) is 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(Sc2cc(C(F)(F)F)nc(-c3cccnc3)n2)n1N.
What is the InChIKey of 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is QJHDCTHCWHTLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7S/c1-15(2,3)13-24-25-14(26(13)20)27-11-7-10(16(17,18)19)22-12(23-11)9-5-4-6-21-8-9/h4-8H,20H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine?
3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 395.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).