1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide

C13H22N4O2 — CID 139007712

IUPAC1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NCC2CCCCO2)nn1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)17-9-11(15-16-17)12(18)14-8-10-6-4-5-7-19-10/h9-10H,4-8H2,1-3H3,(H,14,18)
InChIKeyUYDDGIYHJLYEEJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.33
Rot. Bonds3

About 1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide

1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 139007712) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide
PubChem CID139007712
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NCC2CCCCO2)nn1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)17-9-11(15-16-17)12(18)14-8-10-6-4-5-7-19-10/h9-10H,4-8H2,1-3H3,(H,14,18)
InChIKeyUYDDGIYHJLYEEJ-UHFFFAOYSA-N
XLogP1.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290219
6-(ethylamino)-N-(oxan-2-ylmethyl)pyridazine-3-carboxamide
CID 62181516
1-(4-ethylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95183308
1-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7443036
1-[(1R)-1-(4-fluorophenyl)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7443025
1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7443007
1-[(4-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442981
1-cycloheptyl-N-[2-(oxan-2-yl)ethyl]triazole-4-carboxamide
CID 45209096
6-N-tert-butyl-2-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096177
2-methyl-N-(oxolan-2-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxamide
CID 110849530
5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide
CID 77005035
2-N,6-N-bis(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 4668561

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide (CID 139007712) is 1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide is CC(C)(C)n1cc(C(=O)NCC2CCCCO2)nn1.
What is the InChIKey of 1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is UYDDGIYHJLYEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)17-9-11(15-16-17)12(18)14-8-10-6-4-5-7-19-10/h9-10H,4-8H2,1-3H3,(H,14,18).
What are the key properties of 1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide?
1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 266.34 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 139007712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).