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

C13H16F3N5S — CID 99856599

IUPAC(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESC[C@H](NCc1nc(C(F)(F)F)cs1)c1nnc2n1CCCC2
InChIInChI=1S/C13H16F3N5S/c1-8(12-20-19-10-4-2-3-5-21(10)12)17-6-11-18-9(7-22-11)13(14,15)16/h7-8,17H,2-6H2,1H3/t8-/m0/s1
InChIKeyPIIDJNTYNLWHNI-QMMMGPOBSA-N
MW331.37 g/mol
LogP2.94
Rot. Bonds4

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

(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 99856599) has the molecular formula C13H16F3N5S and a molecular weight of 331.37 g/mol. Its IUPAC name is (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID99856599
Molecular FormulaC13H16F3N5S
Molecular Weight331.37 g/mol
Exact Mass331.11
IUPAC Name(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESC[C@H](NCc1nc(C(F)(F)F)cs1)c1nnc2n1CCCC2
InChIInChI=1S/C13H16F3N5S/c1-8(12-20-19-10-4-2-3-5-21(10)12)17-6-11-18-9(7-22-11)13(14,15)16/h7-8,17H,2-6H2,1H3/t8-/m0/s1
InChIKeyPIIDJNTYNLWHNI-QMMMGPOBSA-N
XLogP2.94
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine (CID 99856599) is (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine is C[C@H](NCc1nc(C(F)(F)F)cs1)c1nnc2n1CCCC2.
What is the InChIKey of (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is PIIDJNTYNLWHNI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16F3N5S/c1-8(12-20-19-10-4-2-3-5-21(10)12)17-6-11-18-9(7-22-11)13(14,15)16/h7-8,17H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 331.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 99856599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).