N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride

C9H13ClF3N5O — CID 119263997

IUPACN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCNCC1
InChIInChI=1S/C9H12F3N5O.ClH/c10-9(11,12)7-15-8(17-16-7)14-6(18)5-1-3-13-4-2-5;/h5,13H,1-4H2,(H2,14,15,16,17,18);1H
InChIKeyNGQMLYLYRBGIEB-UHFFFAOYSA-N
MW299.68 g/mol
LogP1.18
Rot. Bonds2

About N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride (PubChem CID 119263997) has the molecular formula C9H13ClF3N5O and a molecular weight of 299.68 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride
PubChem CID119263997
Molecular FormulaC9H13ClF3N5O
Molecular Weight299.68 g/mol
Exact Mass299.08
IUPAC NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCNCC1
InChIInChI=1S/C9H12F3N5O.ClH/c10-9(11,12)7-15-8(17-16-7)14-6(18)5-1-3-13-4-2-5;/h5,13H,1-4H2,(H2,14,15,16,17,18);1H
InChIKeyNGQMLYLYRBGIEB-UHFFFAOYSA-N
XLogP1.18
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 36580708
1-acetyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 43051664
ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 43061350
1-(2-methylpropanoyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 33504436
4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pentanamide
CID 33504680
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]cyclobutanecarboxamide
CID 36579671
1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 45913967
(3S)-1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 51963890
(3R)-1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 51963892
1-N,1-N-dimethyl-4-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxamide
CID 60499613
1-(2,2,2-trifluoroethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 60499779
1,4-dimethyl-N-{[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-4-carboxamide
CID 119060581

Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride (CID 119263997) is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride is Cl.O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCNCC1.
What is the InChIKey of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is NGQMLYLYRBGIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O.ClH/c10-9(11,12)7-15-8(17-16-7)14-6(18)5-1-3-13-4-2-5;/h5,13H,1-4H2,(H2,14,15,16,17,18);1H.
What are the key properties of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride?
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 299.68 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119263997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).