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

C8H12N10 — CID 102444116

IUPAC5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine
SMILESNc1nnc(/C=C/C=C/c2nnc(N)n2N)n1N
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,(H2,9,15)(H2,10,16)/b3-1+,4-2+
InChIKeyXBVFYVDDIVLSRL-ZPUQHVIOSA-N
MW248.25 g/mol
LogP-1.81
Rot. Bonds3

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

5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine (PubChem CID 102444116) has the molecular formula C8H12N10 and a molecular weight of 248.25 g/mol. Its IUPAC name is 5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine
PubChem CID102444116
Molecular FormulaC8H12N10
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Name5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine
SMILESNc1nnc(/C=C/C=C/c2nnc(N)n2N)n1N
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,(H2,9,15)(H2,10,16)/b3-1+,4-2+
InChIKeyXBVFYVDDIVLSRL-ZPUQHVIOSA-N
XLogP-1.81
TPSA165.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
5,5'-(E)-ethene-1,2-diylbis(4H-1,2,4-triazol-3-amine)
CID 5968446
5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethenyl]-1H-1,2,4-triazol-3-amine
CID 3954150
5-[(Z)-2-(3-amino-1H-1,2,4-triazol-5-yl)ethenyl]-1H-1,2,4-triazol-3-amine
CID 45047966
5-[(E)-2-(4,5-diamino-1,2,4-triazol-3-yl)ethenyl]-1,2,4-triazole-3,4-diamine
CID 102444115
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
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
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine
CID 139170752

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine (CID 102444116) is 5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine is Nc1nnc(/C=C/C=C/c2nnc(N)n2N)n1N.
What is the InChIKey of 5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine?
The InChIKey is XBVFYVDDIVLSRL-ZPUQHVIOSA-N. 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,(H2,9,15)(H2,10,16)/b3-1+,4-2+.
What are the key properties of 5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine?
5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine has a molecular weight of 248.25 g/mol, XLogP of -1.81, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-(4,5-diamino-1,2,4-triazol-3-yl)buta-1,3-dienyl]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 102444116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).