3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine

C13H17F3N6S — CID 164635998

IUPAC3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCc2nnc3n2CC[C@H](C(F)(F)F)C3)n1
InChIInChI=1S/C13H17F3N6S/c1-7(2)11-18-12(23-21-11)17-6-10-20-19-9-5-8(13(14,15)16)3-4-22(9)10/h7-8H,3-6H2,1-2H3,(H,17,18,21)/t8-/m0/s1
InChIKeyVBXAVVKQQMOTBI-QMMMGPOBSA-N
MW346.38 g/mol
LogP2.99
Rot. Bonds4

About 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine

3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 164635998) has the molecular formula C13H17F3N6S and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID164635998
Molecular FormulaC13H17F3N6S
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCc2nnc3n2CC[C@H](C(F)(F)F)C3)n1
InChIInChI=1S/C13H17F3N6S/c1-7(2)11-18-12(23-21-11)17-6-10-20-19-9-5-8(13(14,15)16)3-4-22(9)10/h7-8H,3-6H2,1-2H3,(H,17,18,21)/t8-/m0/s1
InChIKeyVBXAVVKQQMOTBI-QMMMGPOBSA-N
XLogP2.99
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine (CID 164635998) is 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(NCc2nnc3n2CC[C@H](C(F)(F)F)C3)n1.
What is the InChIKey of 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is VBXAVVKQQMOTBI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F3N6S/c1-7(2)11-18-12(23-21-11)17-6-10-20-19-9-5-8(13(14,15)16)3-4-22(9)10/h7-8H,3-6H2,1-2H3,(H,17,18,21)/t8-/m0/s1.
What are the key properties of 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 346.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 164635998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).