3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C13H18F3N5 — CID 164637185

IUPAC3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCC(C)c1nnc2c(NC[C@@H](C)CC(F)(F)F)nccn12
InChIInChI=1S/C13H18F3N5/c1-8(2)11-19-20-12-10(17-4-5-21(11)12)18-7-9(3)6-13(14,15)16/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyOTPKHLCCEJXBLW-VIFPVBQESA-N
MW301.32 g/mol
LogP3.25
Rot. Bonds5

About 3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 164637185) has the molecular formula C13H18F3N5 and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID164637185
Molecular FormulaC13H18F3N5
Molecular Weight301.32 g/mol
Exact Mass301.15
IUPAC Name3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCC(C)c1nnc2c(NC[C@@H](C)CC(F)(F)F)nccn12
InChIInChI=1S/C13H18F3N5/c1-8(2)11-19-20-12-10(17-4-5-21(11)12)18-7-9(3)6-13(14,15)16/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyOTPKHLCCEJXBLW-VIFPVBQESA-N
XLogP3.25
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of 3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 164637185) is 3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for 3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for 3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is CC(C)c1nnc2c(NC[C@@H](C)CC(F)(F)F)nccn12.
What is the InChIKey of 3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is OTPKHLCCEJXBLW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F3N5/c1-8(2)11-19-20-12-10(17-4-5-21(11)12)18-7-9(3)6-13(14,15)16/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 301.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 164637185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).