(5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole

C11H19N3 — CID 91467666

IUPAC(5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole
SMILESCC/C=C/C1/C(=C\C(C)C)N=NN1C
InChIInChI=1S/C11H19N3/c1-5-6-7-11-10(8-9(2)3)12-13-14(11)4/h6-9,11H,5H2,1-4H3/b7-6+,10-8+
InChIKeyGNTOVAAITVLSQX-LQPGMRSMSA-N
MW193.29 g/mol
LogP3.17
Rot. Bonds3

About (5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole

(5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole (PubChem CID 91467666) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is (5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole.

Molecular Properties

Compound Name(5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole
PubChem CID91467666
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name(5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole
SMILESCC/C=C/C1/C(=C\C(C)C)N=NN1C
InChIInChI=1S/C11H19N3/c1-5-6-7-11-10(8-9(2)3)12-13-14(11)4/h6-9,11H,5H2,1-4H3/b7-6+,10-8+
InChIKeyGNTOVAAITVLSQX-LQPGMRSMSA-N
XLogP3.17
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-3a,6-dihydrobenzotriazole
CID 91334646
4-Methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole
CID 123412705
1,5-dimethyl-5H-cyclohepta[d]triazole
CID 129255439
3-ethenyl-1,2,5-trimethyl-3H-pyrazole
CID 143644506
1,2-dimethyl-5-propan-2-yl-3H-pyrazole
CID 144521636
ethane;1,2,3,5-tetramethyl-3H-pyrazole
CID 145694389
1,2,3-trimethyl-5-propan-2-yl-3H-pyrazole
CID 146392588
5-methyl-1-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydrotriazole
CID 164135006
2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole
CID 175388396
1-but-1-enyl-2,3,4,5-tetramethyl-3H-pyrazole
CID 175405005
3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium
CID 140844143
1,5-di(propan-2-yl)-3H-pyrazol-1-ium
CID 163719266

Frequently Asked Questions

What is the IUPAC name of (5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole?
The IUPAC name of (5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole (CID 91467666) is (5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole.
What is the SMILES notation for (5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole?
The canonical SMILES for (5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole is CC/C=C/C1/C(=C\C(C)C)N=NN1C.
What is the InChIKey of (5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole?
The InChIKey is GNTOVAAITVLSQX-LQPGMRSMSA-N. The full InChI is InChI=1S/C11H19N3/c1-5-6-7-11-10(8-9(2)3)12-13-14(11)4/h6-9,11H,5H2,1-4H3/b7-6+,10-8+.
What are the key properties of (5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole?
(5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole has a molecular weight of 193.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole is sourced from PubChem (CID 91467666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).