N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine

C17H22N4 — CID 167104445

IUPACN-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine
SMILESC=Cc1nc(NC(=C)C2CC2)nn1C(=C)/C(C)=C/C=C\C
InChIInChI=1S/C17H22N4/c1-6-8-9-12(3)14(5)21-16(7-2)19-17(20-21)18-13(4)15-10-11-15/h6-9,15H,2,4-5,10-11H2,1,3H3,(H,18,20)/b8-6-,12-9+
InChIKeyHHQGESYRQAMFFS-ZHAQITPWSA-N
MW282.39 g/mol
LogP4.25
Rot. Bonds7

About N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine

N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine (PubChem CID 167104445) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine
PubChem CID167104445
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC NameN-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine
SMILESC=Cc1nc(NC(=C)C2CC2)nn1C(=C)/C(C)=C/C=C\C
InChIInChI=1S/C17H22N4/c1-6-8-9-12(3)14(5)21-16(7-2)19-17(20-21)18-13(4)15-10-11-15/h6-9,15H,2,4-5,10-11H2,1,3H3,(H,18,20)/b8-6-,12-9+
InChIKeyHHQGESYRQAMFFS-ZHAQITPWSA-N
XLogP4.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine?
The IUPAC name of N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine (CID 167104445) is N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine is C=Cc1nc(NC(=C)C2CC2)nn1C(=C)/C(C)=C/C=C\C.
What is the InChIKey of N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine?
The InChIKey is HHQGESYRQAMFFS-ZHAQITPWSA-N. The full InChI is InChI=1S/C17H22N4/c1-6-8-9-12(3)14(5)21-16(7-2)19-17(20-21)18-13(4)15-10-11-15/h6-9,15H,2,4-5,10-11H2,1,3H3,(H,18,20)/b8-6-,12-9+.
What are the key properties of N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine?
N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine has a molecular weight of 282.39 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethenyl)-5-ethenyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 167104445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).