5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine

C6H12N10+2 — CID 139147274

IUPAC5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine
SMILESNc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N
InChIInChI=1S/C6H10N10/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10/h1-2H,9-10H2,(H4,7,8,11,12,13,14)/p+2
InChIKeyULQFYXHLGGUSSI-UHFFFAOYSA-P
MW224.23 g/mol
LogP-3.53
Rot. Bonds2

About 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine

5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine (PubChem CID 139147274) has the molecular formula C6H12N10+2 and a molecular weight of 224.23 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine.

Molecular Properties

Compound Name5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine
PubChem CID139147274
Molecular FormulaC6H12N10+2
Molecular Weight224.23 g/mol
Exact Mass224.12
IUPAC Name5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine
SMILESNc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N
InChIInChI=1S/C6H10N10/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10/h1-2H,9-10H2,(H4,7,8,11,12,13,14)/p+2
InChIKeyULQFYXHLGGUSSI-UHFFFAOYSA-P
XLogP-3.53
TPSA169.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.23
LogP ≤ 5-3.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,5'-ethane-1,2-diylbis(1H-1,2,4-triazol-3-amine) dinitrate
CID 367266
5-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazol-3-amine
CID 536693
(E)-1,2-bis(3,4-diamino-1,2,4-triazolium-5-yl)-ethene dichloride
CID 139147273
(E,E)-1,4-bis(3,4-diamino-1,2,4-triazolium-5-yl)-butadiene dichloride
CID 139147275
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine diperchlorate
CID 139170753
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine sulfate
CID 139170755
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate
CID 139170757
5,5'-(E)-ethene-1,2-diylbis(4H-1,2,4-triazol-3-amine)
CID 5968446
5-[(E)-prop-1-enyl]-1H-1,2,4-triazol-3-amine
CID 56979604
4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole
CID 67418560
4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole
CID 67418561
5-methyl-3-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 142136411

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine?
The IUPAC name of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine (CID 139147274) is 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine.
What is the SMILES notation for 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine?
The canonical SMILES for 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine is Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.
What is the InChIKey of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine?
The InChIKey is ULQFYXHLGGUSSI-UHFFFAOYSA-P. The full InChI is InChI=1S/C6H10N10/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10/h1-2H,9-10H2,(H4,7,8,11,12,13,14)/p+2.
What are the key properties of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine?
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine has a molecular weight of 224.23 g/mol, XLogP of -3.53, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine is sourced from PubChem (CID 139147274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).