5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide

C12H20N4O — CID 114156977

IUPAC5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)=CCNC(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C12H20N4O/c1-8(2)6-7-13-10(17)9-14-11(16-15-9)12(3,4)5/h6H,7H2,1-5H3,(H,13,17)(H,14,15,16)
InChIKeyJUVBCQKGCRFMDA-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.80
Rot. Bonds3

About 5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 114156977) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID114156977
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)=CCNC(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C12H20N4O/c1-8(2)6-7-13-10(17)9-14-11(16-15-9)12(3,4)5/h6H,7H2,1-5H3,(H,13,17)(H,14,15,16)
InChIKeyJUVBCQKGCRFMDA-UHFFFAOYSA-N
XLogP1.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide (CID 114156977) is 5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide is CC(C)=CCNC(=O)c1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is JUVBCQKGCRFMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-8(2)6-7-13-10(17)9-14-11(16-15-9)12(3,4)5/h6H,7H2,1-5H3,(H,13,17)(H,14,15,16).
What are the key properties of 5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 236.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 114156977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).