[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone

C16H20F3N7O — CID 164695747

IUPAC[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone
SMILESCC(C)C[C@H]1c2nc(C3CC3)nn2CCN1C(=O)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N7O/c1-8(2)7-10-13-20-11(9-3-4-9)24-26(13)6-5-25(10)14(27)12-21-15(23-22-12)16(17,18)19/h8-10H,3-7H2,1-2H3,(H,21,22,23)/t10-/m0/s1
InChIKeyXDKCMMVFZBZAMN-JTQLQIEISA-N
MW383.38 g/mol
LogP2.54
Rot. Bonds4

About [(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone

[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone (PubChem CID 164695747) has the molecular formula C16H20F3N7O and a molecular weight of 383.38 g/mol. Its IUPAC name is [(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone
PubChem CID164695747
Molecular FormulaC16H20F3N7O
Molecular Weight383.38 g/mol
Exact Mass383.17
IUPAC Name[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone
SMILESCC(C)C[C@H]1c2nc(C3CC3)nn2CCN1C(=O)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N7O/c1-8(2)7-10-13-20-11(9-3-4-9)24-26(13)6-5-25(10)14(27)12-21-15(23-22-12)16(17,18)19/h8-10H,3-7H2,1-2H3,(H,21,22,23)/t10-/m0/s1
InChIKeyXDKCMMVFZBZAMN-JTQLQIEISA-N
XLogP2.54
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone (CID 164695747) is [(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone is CC(C)C[C@H]1c2nc(C3CC3)nn2CCN1C(=O)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of [(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone?
The InChIKey is XDKCMMVFZBZAMN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20F3N7O/c1-8(2)7-10-13-20-11(9-3-4-9)24-26(13)6-5-25(10)14(27)12-21-15(23-22-12)16(17,18)19/h8-10H,3-7H2,1-2H3,(H,21,22,23)/t10-/m0/s1.
What are the key properties of [(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone?
[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone has a molecular weight of 383.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 164695747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).