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

C10H15N5 — CID 142899562

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
SMILESC=C/C(=C\C=C/C)n1nc(NC)nc1N
InChIInChI=1S/C10H15N5/c1-4-6-7-8(5-2)15-9(11)13-10(12-3)14-15/h4-7H,2H2,1,3H3,(H3,11,12,13,14)/b6-4-,8-7+
InChIKeyJRABYRATYXUSGJ-IQTBQJLQSA-N
MW205.26 g/mol
LogP1.50
Rot. Bonds4

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

1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine (PubChem CID 142899562) has the molecular formula C10H15N5 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
PubChem CID142899562
Molecular FormulaC10H15N5
Molecular Weight205.26 g/mol
Exact Mass205.13
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
SMILESC=C/C(=C\C=C/C)n1nc(NC)nc1N
InChIInChI=1S/C10H15N5/c1-4-6-7-8(5-2)15-9(11)13-10(12-3)14-15/h4-7H,2H2,1,3H3,(H3,11,12,13,14)/b6-4-,8-7+
InChIKeyJRABYRATYXUSGJ-IQTBQJLQSA-N
XLogP1.50
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine;ethane
CID 142899496
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
CID 142899561
1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
CID 142899497
3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine
CID 157364834
5-N-cyclopenta-1,4-dien-1-yl-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine
CID 157364839

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine (CID 142899562) is 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine is C=C/C(=C\C=C/C)n1nc(NC)nc1N.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
The InChIKey is JRABYRATYXUSGJ-IQTBQJLQSA-N. The full InChI is InChI=1S/C10H15N5/c1-4-6-7-8(5-2)15-9(11)13-10(12-3)14-15/h4-7H,2H2,1,3H3,(H3,11,12,13,14)/b6-4-,8-7+.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine has a molecular weight of 205.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 142899562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).