N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide

C8H12N4O3 — CID 97054054

IUPACN-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide
SMILESO=C(NC[C@@H]1COCCO1)c1cn[nH]n1
InChIInChI=1S/C8H12N4O3/c13-8(7-4-10-12-11-7)9-3-6-5-14-1-2-15-6/h4,6H,1-3,5H2,(H,9,13)(H,10,11,12)/t6-/m1/s1
InChIKeyZEPXQAAAVKQYHQ-ZCFIWIBFSA-N
MW212.21 g/mol
LogP-1.05
Rot. Bonds3

About N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide

N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide (PubChem CID 97054054) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide
PubChem CID97054054
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide
SMILESO=C(NC[C@@H]1COCCO1)c1cn[nH]n1
InChIInChI=1S/C8H12N4O3/c13-8(7-4-10-12-11-7)9-3-6-5-14-1-2-15-6/h4,6H,1-3,5H2,(H,9,13)(H,10,11,12)/t6-/m1/s1
InChIKeyZEPXQAAAVKQYHQ-ZCFIWIBFSA-N
XLogP-1.05
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-5-(ethylamino)pyrazine-2-carboxamide
CID 107374710
N-[[(2S)-4-phenylmorpholin-2-yl]methyl]-2H-triazole-4-carboxamide
CID 95726375
3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978753
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916
N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methoxypyrimidine-2-carboxamide
CID 164640711
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
N-(1,4-dioxan-2-ylmethyl)-6-(propylamino)pyridazine-3-carboxamide
CID 62179195
2-(1-aminoethyl)-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66388723
5-amino-N-(1,4-dioxan-2-ylmethyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62160317
N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide
CID 146125094
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide (CID 97054054) is N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide is O=C(NC[C@@H]1COCCO1)c1cn[nH]n1.
What is the InChIKey of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide?
The InChIKey is ZEPXQAAAVKQYHQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12N4O3/c13-8(7-4-10-12-11-7)9-3-6-5-14-1-2-15-6/h4,6H,1-3,5H2,(H,9,13)(H,10,11,12)/t6-/m1/s1.
What are the key properties of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide?
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide has a molecular weight of 212.21 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 97054054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).