1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene

C12H15N3 — CID 143402587

IUPAC1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene
SMILESC=C/C=C\C(=C/C)CN1C=C=C(C)N=N1
InChIInChI=1S/C12H15N3/c1-4-6-7-12(5-2)10-15-9-8-11(3)13-14-15/h4-7,9H,1,10H2,2-3H3/b7-6-,12-5+
InChIKeyJJFWSLSMPNOVTE-BZNMCICSSA-N
MW201.27 g/mol
LogP3.37
Rot. Bonds4

About 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene

1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene (PubChem CID 143402587) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene.

Molecular Properties

Compound Name1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene
PubChem CID143402587
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene
SMILESC=C/C=C\C(=C/C)CN1C=C=C(C)N=N1
InChIInChI=1S/C12H15N3/c1-4-6-7-12(5-2)10-15-9-8-11(3)13-14-15/h4-7,9H,1,10H2,2-3H3/b7-6-,12-5+
InChIKeyJJFWSLSMPNOVTE-BZNMCICSSA-N
XLogP3.37
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-methylidene-5-(trifluoromethyl)pyridin-1-amine
CID 163687782
3-fluoro-N,N,5-trimethyl-2-methylidenepyridin-1-amine
CID 158083783
N,N,5-trimethyl-2-methylidene-3-(trifluoromethyl)pyridin-1-amine
CID 160667564
3-(difluoromethyl)-N,N,5-trimethyl-2-methylidenepyridin-1-amine
CID 161207927
(2Z)-1-ethenyl-2-ethylidene-3-methylpyridine
CID 68358454
2,7-Diazatricyclo[7.5.0.02,7]tetradeca-1(14),3,5,8,10,12-hexaene
CID 87079909
Pyrido[2,1-a][2,3,4]benzotriazepine
CID 88730694
(3E,4Z)-3,4-di(ethylidene)pyridazine
CID 88861141
2-methyl-1-(2-methylcyclohexa-1,5-dien-1-yl)-3H-pyrazole
CID 88988085
3-Ethylidene-4-(2-methylbut-2-enylidene)pyridazine
CID 90967966
(3E,4Z)-4-(2-methylprop-2-enylidene)-3-propylidenepyridazine
CID 117904072
3-Prop-2-enylidene-4-propylidenepyridazine
CID 123259661

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene?
The IUPAC name of 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene (CID 143402587) is 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene.
What is the SMILES notation for 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene?
The canonical SMILES for 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene is C=C/C=C\C(=C/C)CN1C=C=C(C)N=N1.
What is the InChIKey of 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene?
The InChIKey is JJFWSLSMPNOVTE-BZNMCICSSA-N. The full InChI is InChI=1S/C12H15N3/c1-4-6-7-12(5-2)10-15-9-8-11(3)13-14-15/h4-7,9H,1,10H2,2-3H3/b7-6-,12-5+.
What are the key properties of 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene?
1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene has a molecular weight of 201.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-4-methyl-1,2,3-triazacyclohexa-2,4,5-triene is sourced from PubChem (CID 143402587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).