N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine

C11H16N4 — CID 161104893

IUPACN-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)n1nc(C(C)C)nc1C
InChIInChI=1S/C11H16N4/c1-6-7-10(12-5)15-9(4)13-11(14-15)8(2)3/h6-8H,1,5H2,2-4H3/b10-7+
InChIKeyALKHMEGWIBLAMA-JXMROGBWSA-N
MW204.28 g/mol
LogP2.39
Rot. Bonds4

About N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine

N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine (PubChem CID 161104893) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine
PubChem CID161104893
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC NameN-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)n1nc(C(C)C)nc1C
InChIInChI=1S/C11H16N4/c1-6-7-10(12-5)15-9(4)13-11(14-15)8(2)3/h6-8H,1,5H2,2-4H3/b10-7+
InChIKeyALKHMEGWIBLAMA-JXMROGBWSA-N
XLogP2.39
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine
CID 137413514
ethane;N-(3-methyl-5-prop-1-en-2-yl-1,2,4-triazol-4-yl)methanimine
CID 144034040
1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane
CID 145334586
N-[3-propan-2-yl-5-[(Z)-prop-1-enyl]-1,2,4-triazol-4-yl]methanimine
CID 146262226
N-[(Z)-2-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)ethenyl]methanimine
CID 155027547
(NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide
CID 156748798
ethane;(Z)-N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]ethanimine
CID 165134075
1,5-Bis(ethenyl)-3-propan-2-yl-1,2,4-triazole;ethane
CID 165134545
ethane;N-(5-ethenyl-3-propan-2-yl-1,2,4-triazol-1-yl)methanimine
CID 165134602
5-ethyl-N,N-dimethyl-1-(3-methylbut-1-en-2-yl)-1,2,4-triazol-3-amine
CID 10584505
(Z)-N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]ethanimine
CID 165134076
N-(5-ethenyl-3-propan-2-yl-1,2,4-triazol-1-yl)methanimine
CID 165134603

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine (CID 161104893) is N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine is C=C/C=C(\N=C)n1nc(C(C)C)nc1C.
What is the InChIKey of N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine?
The InChIKey is ALKHMEGWIBLAMA-JXMROGBWSA-N. The full InChI is InChI=1S/C11H16N4/c1-6-7-10(12-5)15-9(4)13-11(14-15)8(2)3/h6-8H,1,5H2,2-4H3/b10-7+.
What are the key properties of N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine?
N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine has a molecular weight of 204.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine is sourced from PubChem (CID 161104893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).