5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole

C11H17N3 — CID 146210947

IUPAC5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole
SMILESC=CCC(C)/C(=C\C)c1n[nH]c(C)n1
InChIInChI=1S/C11H17N3/c1-5-7-8(3)10(6-2)11-12-9(4)13-14-11/h5-6,8H,1,7H2,2-4H3,(H,12,13,14)/b10-6+
InChIKeyYLRVBFZMWQLBNP-UXBLZVDNSA-N
MW191.28 g/mol
LogP2.73
Rot. Bonds4

About 5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole

5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole (PubChem CID 146210947) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole
PubChem CID146210947
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole
SMILESC=CCC(C)/C(=C\C)c1n[nH]c(C)n1
InChIInChI=1S/C11H17N3/c1-5-7-8(3)10(6-2)11-12-9(4)13-14-11/h5-6,8H,1,7H2,2-4H3,(H,12,13,14)/b10-6+
InChIKeyYLRVBFZMWQLBNP-UXBLZVDNSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole (CID 146210947) is 5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole is C=CCC(C)/C(=C\C)c1n[nH]c(C)n1.
What is the InChIKey of 5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole?
The InChIKey is YLRVBFZMWQLBNP-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H17N3/c1-5-7-8(3)10(6-2)11-12-9(4)13-14-11/h5-6,8H,1,7H2,2-4H3,(H,12,13,14)/b10-6+.
What are the key properties of 5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole?
5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole has a molecular weight of 191.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 146210947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).