N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide

C13H14F3N5O2 — CID 111428828

IUPACN-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
SMILESCC(O)CCNC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1
InChIInChI=1S/C13H14F3N5O2/c1-8(22)4-5-17-12(23)10-7-21(20-19-10)11-3-2-9(6-18-11)13(14,15)16/h2-3,6-8,22H,4-5H2,1H3,(H,17,23)
InChIKeyHPHLVYUXDGSQMM-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.18
Rot. Bonds5

About N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide

N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide (PubChem CID 111428828) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
PubChem CID111428828
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC NameN-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
SMILESCC(O)CCNC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1
InChIInChI=1S/C13H14F3N5O2/c1-8(22)4-5-17-12(23)10-7-21(20-19-10)11-3-2-9(6-18-11)13(14,15)16/h2-3,6-8,22H,4-5H2,1H3,(H,17,23)
InChIKeyHPHLVYUXDGSQMM-UHFFFAOYSA-N
XLogP1.18
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
CID 119368494
3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
CID 119348310
3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid
CID 119362390
N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119386131
4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542681
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119572533
[3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119538739
[2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate
CID 167873974
[3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119593032
N-methyl-N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide;dihydrochloride
CID 119441427
[3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119395099
N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106130786

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide (CID 111428828) is N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide is CC(O)CCNC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1.
What is the InChIKey of N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide?
The InChIKey is HPHLVYUXDGSQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-8(22)4-5-17-12(23)10-7-21(20-19-10)11-3-2-9(6-18-11)13(14,15)16/h2-3,6-8,22H,4-5H2,1H3,(H,17,23).
What are the key properties of N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide?
N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide has a molecular weight of 329.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide is sourced from PubChem (CID 111428828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).