1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole

C12H17N3 — CID 129215715

IUPAC1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C(C)/C(=C\C=C/CC)c1ncnn1C
InChIInChI=1S/C12H17N3/c1-5-6-7-8-11(10(2)3)12-13-9-14-15(12)4/h6-9H,2,5H2,1,3-4H3/b7-6-,11-8+
InChIKeyQTSDKOAPJXIMEY-BQGCWICQSA-N
MW203.29 g/mol
LogP2.74
Rot. Bonds4

About 1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole

1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole (PubChem CID 129215715) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
PubChem CID129215715
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C(C)/C(=C\C=C/CC)c1ncnn1C
InChIInChI=1S/C12H17N3/c1-5-6-7-8-11(10(2)3)12-13-9-14-15(12)4/h6-9H,2,5H2,1,3-4H3/b7-6-,11-8+
InChIKeyQTSDKOAPJXIMEY-BQGCWICQSA-N
XLogP2.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.74
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 1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole (CID 129215715) is 1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole is C=C(C)/C(=C\C=C/CC)c1ncnn1C.
What is the InChIKey of 1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole?
The InChIKey is QTSDKOAPJXIMEY-BQGCWICQSA-N. The full InChI is InChI=1S/C12H17N3/c1-5-6-7-8-11(10(2)3)12-13-9-14-15(12)4/h6-9H,2,5H2,1,3-4H3/b7-6-,11-8+.
What are the key properties of 1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole?
1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole has a molecular weight of 203.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole is sourced from PubChem (CID 129215715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).