[1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone

C15H17F3N6O — CID 167780951

IUPAC[1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cn(Cc2ccccn2)nn1)N1CCNCCC1C(F)(F)F
InChIInChI=1S/C15H17F3N6O/c16-15(17,18)13-4-6-19-7-8-24(13)14(25)12-10-23(22-21-12)9-11-3-1-2-5-20-11/h1-3,5,10,13,19H,4,6-9H2
InChIKeyDZZQSASUVWMLSQ-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.09
Rot. Bonds3

About [1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone

[1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 167780951) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is [1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone
PubChem CID167780951
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name[1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cn(Cc2ccccn2)nn1)N1CCNCCC1C(F)(F)F
InChIInChI=1S/C15H17F3N6O/c16-15(17,18)13-4-6-19-7-8-24(13)14(25)12-10-23(22-21-12)9-11-3-1-2-5-20-11/h1-3,5,10,13,19H,4,6-9H2
InChIKeyDZZQSASUVWMLSQ-UHFFFAOYSA-N
XLogP1.09
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
CID 119492333
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 26392890
(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
CID 122137490
(3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 71988198
N-[2-(aminomethyl)cyclopentyl]-1-(pyridin-2-ylmethyl)triazole-4-carboxamide;dihydrochloride
CID 119604139
(E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one
CID 25053515
(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119943054
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 42099202
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 26406283
[1-(2-morpholin-4-ylethyl)triazol-4-yl]-[(2R)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]methanone
CID 95209444

Frequently Asked Questions

What is the IUPAC name of [1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone (CID 167780951) is [1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cn(Cc2ccccn2)nn1)N1CCNCCC1C(F)(F)F.
What is the InChIKey of [1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DZZQSASUVWMLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c16-15(17,18)13-4-6-19-7-8-24(13)14(25)12-10-23(22-21-12)9-11-3-1-2-5-20-11/h1-3,5,10,13,19H,4,6-9H2.
What are the key properties of [1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone?
[1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 354.34 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 167780951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).