(1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone

C13H17F3N4O — CID 129345083

IUPAC(1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone
SMILESCn1cnc(C(=O)N2CC[C@H](C(F)(F)F)C3(CCC3)C2)n1
InChIInChI=1S/C13H17F3N4O/c1-19-8-17-10(18-19)11(21)20-6-3-9(13(14,15)16)12(7-20)4-2-5-12/h8-9H,2-7H2,1H3/t9-/m0/s1
InChIKeyBOHBRGIACKGBGI-VIFPVBQESA-N
MW302.30 g/mol
LogP2.01
Rot. Bonds1

About (1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone

(1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone (PubChem CID 129345083) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone.

Molecular Properties

Compound Name(1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone
PubChem CID129345083
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name(1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone
SMILESCn1cnc(C(=O)N2CC[C@H](C(F)(F)F)C3(CCC3)C2)n1
InChIInChI=1S/C13H17F3N4O/c1-19-8-17-10(18-19)11(21)20-6-3-9(13(14,15)16)12(7-20)4-2-5-12/h8-9H,2-7H2,1H3/t9-/m0/s1
InChIKeyBOHBRGIACKGBGI-VIFPVBQESA-N
XLogP2.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone?
The IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone (CID 129345083) is (1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone.
What is the SMILES notation for (1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone?
The canonical SMILES for (1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone is Cn1cnc(C(=O)N2CC[C@H](C(F)(F)F)C3(CCC3)C2)n1.
What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone?
The InChIKey is BOHBRGIACKGBGI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-19-8-17-10(18-19)11(21)20-6-3-9(13(14,15)16)12(7-20)4-2-5-12/h8-9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of (1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone?
(1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone has a molecular weight of 302.30 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,4-triazol-3-yl)-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone is sourced from PubChem (CID 129345083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).