(3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

C9H12F3N5O — CID 62807197

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C9H12F3N5O/c10-9(11,12)5-2-1-3-17(4-5)7(18)6-14-8(13)16-15-6/h5H,1-4H2,(H3,13,14,15,16)
InChIKeyIKDDOXYBKZDMDH-UHFFFAOYSA-N
MW263.22 g/mol
LogP0.80
Rot. Bonds1

About (3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

(3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 62807197) has the molecular formula C9H12F3N5O and a molecular weight of 263.22 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID62807197
Molecular FormulaC9H12F3N5O
Molecular Weight263.22 g/mol
Exact Mass263.10
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C9H12F3N5O/c10-9(11,12)5-2-1-3-17(4-5)7(18)6-14-8(13)16-15-6/h5H,1-4H2,(H3,13,14,15,16)
InChIKeyIKDDOXYBKZDMDH-UHFFFAOYSA-N
XLogP0.80
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 129260774
[(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 139353801
(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 145336249
(3,3-difluoropiperidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 145336263
(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone;methanol
CID 145336301
3-amino-N-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide
CID 55115430
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 55115435
3-amino-N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792679
3-amino-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792821
3-amino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792986
3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792993

Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 62807197) is (3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is Nc1n[nH]c(C(=O)N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is IKDDOXYBKZDMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O/c10-9(11,12)5-2-1-3-17(4-5)7(18)6-14-8(13)16-15-6/h5H,1-4H2,(H3,13,14,15,16).
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 263.22 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 62807197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).