4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane

C11H21N3 — CID 172606820

IUPAC4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane
SMILESC/C(=C\n1cnnc1C)C(C)C.CC
InChIInChI=1S/C9H15N3.C2H6/c1-7(2)8(3)5-12-6-10-11-9(12)4;1-2/h5-7H,1-4H3;1-2H3/b8-5+;
InChIKeyDFLAIEBTBGSPTB-HAAWTFQLSA-N
MW195.31 g/mol
LogP3.13
Rot. Bonds2

About 4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane

4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane (PubChem CID 172606820) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane.

Molecular Properties

Compound Name4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane
PubChem CID172606820
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane
SMILESC/C(=C\n1cnnc1C)C(C)C.CC
InChIInChI=1S/C9H15N3.C2H6/c1-7(2)8(3)5-12-6-10-11-9(12)4;1-2/h5-7H,1-4H3;1-2H3/b8-5+;
InChIKeyDFLAIEBTBGSPTB-HAAWTFQLSA-N
XLogP3.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(Z)-2-(3-methyl-1,2,4-triazol-4-yl)ethenyl]methanimine
CID 126703160
2-(3-methyl-1,2,4-triazol-4-yl)butanamide
CID 142656014
(Z)-3,4-dimethylpent-2-ene;ethane
CID 143977238
5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane
CID 177158816
(E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one
CID 118401854
4-[(E)-2,3-dimethylbut-1-enyl]-3-ethenyl-1-propan-2-ylpyrazole
CID 177134617
ethane;4-ethenyl-3-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 167479269
ethane;3-methyl-1,2,4-triazol-4-amine;(Z)-pent-2-ene
CID 143371364
3-bromo-4-(3-methyl-1,2,4-triazol-4-yl)pyridine
CID 90199424
tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid
CID 57371746
2-[(Z)-2-aminoprop-1-enyl]-5-methylpyrazol-3-amine
CID 145090058
3-methyl-4-[1-(5-methylpyrrolidin-2-yl)propan-2-yl]-1,2,4-triazole
CID 176954094

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane?
The IUPAC name of 4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane (CID 172606820) is 4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane.
What is the SMILES notation for 4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane?
The canonical SMILES for 4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane is C/C(=C\n1cnnc1C)C(C)C.CC.
What is the InChIKey of 4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane?
The InChIKey is DFLAIEBTBGSPTB-HAAWTFQLSA-N. The full InChI is InChI=1S/C9H15N3.C2H6/c1-7(2)8(3)5-12-6-10-11-9(12)4;1-2/h5-7H,1-4H3;1-2H3/b8-5+;.
What are the key properties of 4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane?
4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane has a molecular weight of 195.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2,3-dimethylbut-1-enyl]-3-methyl-1,2,4-triazole;ethane is sourced from PubChem (CID 172606820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).