5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

C9H14N4O2 — CID 134354102

IUPAC5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1n[nH]c(CC2CCCOC2)n1
InChIInChI=1S/C9H14N4O2/c10-8(14)9-11-7(12-13-9)4-6-2-1-3-15-5-6/h6H,1-5H2,(H2,10,14)(H,11,12,13)
InChIKeyXKZMTEKFIFZDBA-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.13
Rot. Bonds3

About 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 134354102) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID134354102
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1n[nH]c(CC2CCCOC2)n1
InChIInChI=1S/C9H14N4O2/c10-8(14)9-11-7(12-13-9)4-6-2-1-3-15-5-6/h6H,1-5H2,(H2,10,14)(H,11,12,13)
InChIKeyXKZMTEKFIFZDBA-UHFFFAOYSA-N
XLogP-0.13
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Tetrahydrofuran-3-yl)-1,2,4-triazole-3-carboxamide
CID 154733057
5-(Tetrahydropyran-4-yl)-1,2,4-triazole-3-carboxamide
CID 154733062
5-(Tetrahydropyran-3-yl)-1,2,4-triazole-3-carboxamide
CID 154733065
5-(Tetrahydropyran-2-yl)-1,2,4-triazole-3-carboxamide
CID 154733066
3-[(Tetrahydro-2H-pyran-3-yl)methyl]-1H-1,2,4-triazole-5-carboxylic acid
CID 90351246
5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxamide
CID 90351404
5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 90351416
3-ethyl-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
CID 118564349
Ethyl 3-((tetrahydro-2H-pyran-3-yl)methyl)-1H-1,2,4-triazole-5-carboxylate
CID 118566915
5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 134354245
3-amino-N-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 63707494
5-methyl-N-(oxan-4-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80387065

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide (CID 134354102) is 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide is NC(=O)c1n[nH]c(CC2CCCOC2)n1.
What is the InChIKey of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is XKZMTEKFIFZDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c10-8(14)9-11-7(12-13-9)4-6-2-1-3-15-5-6/h6H,1-5H2,(H2,10,14)(H,11,12,13).
What are the key properties of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 210.24 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134354102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).