1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine

C10H16N6 — CID 142899497

IUPAC1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
SMILESC=CC=CC(/C=C\N)n1nc(NC)nc1N
InChIInChI=1S/C10H16N6/c1-3-4-5-8(6-7-11)16-9(12)14-10(13-2)15-16/h3-8H,1,11H2,2H3,(H3,12,13,14,15)/b5-4?,7-6-
InChIKeyMXKIDAVDOXOHIJ-HYMJRUIRSA-N
MW220.28 g/mol
LogP0.66
Rot. Bonds5

About 1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine

1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine (PubChem CID 142899497) has the molecular formula C10H16N6 and a molecular weight of 220.28 g/mol. Its IUPAC name is 1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
PubChem CID142899497
Molecular FormulaC10H16N6
Molecular Weight220.28 g/mol
Exact Mass220.14
IUPAC Name1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
SMILESC=CC=CC(/C=C\N)n1nc(NC)nc1N
InChIInChI=1S/C10H16N6/c1-3-4-5-8(6-7-11)16-9(12)14-10(13-2)15-16/h3-8H,1,11H2,2H3,(H3,12,13,14,15)/b5-4?,7-6-
InChIKeyMXKIDAVDOXOHIJ-HYMJRUIRSA-N
XLogP0.66
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine
CID 135233074
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
5-(azetidin-2-ylidene)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 168873789
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
CID 142899562
(2Z,4E)-N-methyl-4-(1,2,4-triazol-1-yl)hepta-2,4-dien-1-amine
CID 143413627
N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,6-trien-1-amine
CID 143413658
N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine
CID 143413723
(5E)-N-methyl-6-(1,2,4-triazol-1-yl)hepta-1,5-dien-3-amine
CID 143413741

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine (CID 142899497) is 1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine is C=CC=CC(/C=C\N)n1nc(NC)nc1N.
What is the InChIKey of 1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
The InChIKey is MXKIDAVDOXOHIJ-HYMJRUIRSA-N. The full InChI is InChI=1S/C10H16N6/c1-3-4-5-8(6-7-11)16-9(12)14-10(13-2)15-16/h3-8H,1,11H2,2H3,(H3,12,13,14,15)/b5-4?,7-6-.
What are the key properties of 1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine has a molecular weight of 220.28 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 142899497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).