3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole

C15H27N3 — CID 130374412

IUPAC3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole
SMILESCCCC(CCC)c1nnc(/C=C\C(C)C)n1C
InChIInChI=1S/C15H27N3/c1-6-8-13(9-7-2)15-17-16-14(18(15)5)11-10-12(3)4/h10-13H,6-9H2,1-5H3/b11-10-
InChIKeyFTOYQSRVTFDWFR-KHPPLWFESA-N
MW249.40 g/mol
LogP4.17
Rot. Bonds7

About 3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole

3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole (PubChem CID 130374412) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole
PubChem CID130374412
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole
SMILESCCCC(CCC)c1nnc(/C=C\C(C)C)n1C
InChIInChI=1S/C15H27N3/c1-6-8-13(9-7-2)15-17-16-14(18(15)5)11-10-12(3)4/h10-13H,6-9H2,1-5H3/b11-10-
InChIKeyFTOYQSRVTFDWFR-KHPPLWFESA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole?
The IUPAC name of 3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole (CID 130374412) is 3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole?
The canonical SMILES for 3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole is CCCC(CCC)c1nnc(/C=C\C(C)C)n1C.
What is the InChIKey of 3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole?
The InChIKey is FTOYQSRVTFDWFR-KHPPLWFESA-N. The full InChI is InChI=1S/C15H27N3/c1-6-8-13(9-7-2)15-17-16-14(18(15)5)11-10-12(3)4/h10-13H,6-9H2,1-5H3/b11-10-.
What are the key properties of 3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole?
3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole has a molecular weight of 249.40 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 130374412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).