4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole

C11H17N3 — CID 123412705

IUPAC4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole
SMILESC=C(C=C(C)C=CC)N1CC(C)N=N1
InChIInChI=1S/C11H17N3/c1-5-6-9(2)7-11(4)14-8-10(3)12-13-14/h5-7,10H,4,8H2,1-3H3
InChIKeyMRROBETZRYZVCV-UHFFFAOYSA-N
MW191.28 g/mol
LogP3.09
Rot. Bonds3

About 4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole

4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole (PubChem CID 123412705) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole.

Molecular Properties

Compound Name4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole
PubChem CID123412705
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole
SMILESC=C(C=C(C)C=CC)N1CC(C)N=N1
InChIInChI=1S/C11H17N3/c1-5-6-9(2)7-11(4)14-8-10(3)12-13-14/h5-7,10H,4,8H2,1-3H3
InChIKeyMRROBETZRYZVCV-UHFFFAOYSA-N
XLogP3.09
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole?
The IUPAC name of 4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole (CID 123412705) is 4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole.
What is the SMILES notation for 4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole?
The canonical SMILES for 4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole is C=C(C=C(C)C=CC)N1CC(C)N=N1.
What is the InChIKey of 4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole?
The InChIKey is MRROBETZRYZVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-5-6-9(2)7-11(4)14-8-10(3)12-13-14/h5-7,10H,4,8H2,1-3H3.
What are the key properties of 4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole?
4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole has a molecular weight of 191.28 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole is sourced from PubChem (CID 123412705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).