N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide

C8H14N4O2 — CID 79038825

IUPACN-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide
SMILESCCC(C)(O)CNC(=O)c1cn[nH]n1
InChIInChI=1S/C8H14N4O2/c1-3-8(2,14)5-9-7(13)6-4-10-12-11-6/h4,14H,3,5H2,1-2H3,(H,9,13)(H,10,11,12)
InChIKeyMSEUSUCZGFFRIA-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.30
Rot. Bonds4

About N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide

N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide (PubChem CID 79038825) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide
PubChem CID79038825
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC NameN-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide
SMILESCCC(C)(O)CNC(=O)c1cn[nH]n1
InChIInChI=1S/C8H14N4O2/c1-3-8(2,14)5-9-7(13)6-4-10-12-11-6/h4,14H,3,5H2,1-2H3,(H,9,13)(H,10,11,12)
InChIKeyMSEUSUCZGFFRIA-UHFFFAOYSA-N
XLogP-0.30
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide (CID 79038825) is N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide is CCC(C)(O)CNC(=O)c1cn[nH]n1.
What is the InChIKey of N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide?
The InChIKey is MSEUSUCZGFFRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-3-8(2,14)5-9-7(13)6-4-10-12-11-6/h4,14H,3,5H2,1-2H3,(H,9,13)(H,10,11,12).
What are the key properties of N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide?
N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide has a molecular weight of 198.23 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 79038825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).