5-tert-butyl-3-ethenyl-1H-1,2,4-triazole

C8H13N3 — CID 138580209

IUPAC5-tert-butyl-3-ethenyl-1H-1,2,4-triazole
SMILESC=Cc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C8H13N3/c1-5-6-9-7(11-10-6)8(2,3)4/h5H,1H2,2-4H3,(H,9,10,11)
InChIKeyVHXONISCXUWEBS-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.75
Rot. Bonds1

About 5-tert-butyl-3-ethenyl-1H-1,2,4-triazole

5-tert-butyl-3-ethenyl-1H-1,2,4-triazole (PubChem CID 138580209) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 5-tert-butyl-3-ethenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-3-ethenyl-1H-1,2,4-triazole
PubChem CID138580209
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name5-tert-butyl-3-ethenyl-1H-1,2,4-triazole
SMILESC=Cc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C8H13N3/c1-5-6-9-7(11-10-6)8(2,3)4/h5H,1H2,2-4H3,(H,9,10,11)
InChIKeyVHXONISCXUWEBS-UHFFFAOYSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
CID 55263666
5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide
CID 114156977
(3R)-1-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797674
methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate
CID 19370933
2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine
CID 153425439
2-tert-butyl-N-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3-oxazol-5-amine
CID 122693183
5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1H-1,2,4-triazole-3-carboxamide
CID 113476032
CID 142514487
CID 142514487
5-(trifluoromethyl)-3-[(Z)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1H-1,2,4-triazole
CID 99724847
5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide
CID 107203152
5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide
CID 113282505
methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
CID 15017028

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-ethenyl-1H-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-3-ethenyl-1H-1,2,4-triazole (CID 138580209) is 5-tert-butyl-3-ethenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-3-ethenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-3-ethenyl-1H-1,2,4-triazole is C=Cc1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-3-ethenyl-1H-1,2,4-triazole?
The InChIKey is VHXONISCXUWEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-5-6-9-7(11-10-6)8(2,3)4/h5H,1H2,2-4H3,(H,9,10,11).
What are the key properties of 5-tert-butyl-3-ethenyl-1H-1,2,4-triazole?
5-tert-butyl-3-ethenyl-1H-1,2,4-triazole has a molecular weight of 151.21 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-ethenyl-1H-1,2,4-triazole is sourced from PubChem (CID 138580209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).