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

C8H14N10+2 — CID 139147276

IUPAC5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine
SMILESNc1n[nH]c(/C=C/C=C/c2[nH]nc(N)[n+]2N)[n+]1N
InChIInChI=1S/C8H12N10/c9-7-15-13-5(17(7)11)3-1-2-4-6-14-16-8(10)18(6)12/h1-4H,11-12H2,(H4,9,10,13,14,15,16)/p+2
InChIKeyRYEIFWVLECCISB-UHFFFAOYSA-P
MW250.27 g/mol
LogP-2.97
Rot. Bonds3

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

5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine (PubChem CID 139147276) has the molecular formula C8H14N10+2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine.

Molecular Properties

Compound Name5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine
PubChem CID139147276
Molecular FormulaC8H14N10+2
Molecular Weight250.27 g/mol
Exact Mass250.14
IUPAC Name5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine
SMILESNc1n[nH]c(/C=C/C=C/c2[nH]nc(N)[n+]2N)[n+]1N
InChIInChI=1S/C8H12N10/c9-7-15-13-5(17(7)11)3-1-2-4-6-14-16-8(10)18(6)12/h1-4H,11-12H2,(H4,9,10,13,14,15,16)/p+2
InChIKeyRYEIFWVLECCISB-UHFFFAOYSA-P
XLogP-2.97
TPSA169.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.27
LogP ≤ 5-2.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine with MolForge

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Related Compounds

(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
3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole
CID 130374264
3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane
CID 144691260
3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane
CID 144691478
CID 171837720
CID 171837720
5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethenyl]-1H-1,2,4-triazol-3-amine
CID 3954150

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine?
The IUPAC name of 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine (CID 139147276) is 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine.
What is the SMILES notation for 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine?
The canonical SMILES for 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine is Nc1n[nH]c(/C=C/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.
What is the InChIKey of 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine?
The InChIKey is RYEIFWVLECCISB-UHFFFAOYSA-P. The full InChI is InChI=1S/C8H12N10/c9-7-15-13-5(17(7)11)3-1-2-4-6-14-16-8(10)18(6)12/h1-4H,11-12H2,(H4,9,10,13,14,15,16)/p+2.
What are the key properties of 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine?
5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine has a molecular weight of 250.27 g/mol, XLogP of -2.97, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine is sourced from PubChem (CID 139147276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).