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

C8H12N14O3 — CID 139170751

IUPAC5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate
SMILESNc1nnc(/C=C/c2[nH]nc(N)[n+]2N)n1N.O=[N+]([O-])c1nc([O-])n[nH]1
InChIInChI=1S/C6H10N10.C2H2N4O3/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;7-2-3-1(4-5-2)6(8)9/h1-2H,9-10H2,(H4,7,8,11,12,13,14);(H2,3,4,5,7)
InChIKeyKNHROBVEOCVMML-UHFFFAOYSA-N
MW352.28 g/mol
LogP-4.16
Rot. Bonds3

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

5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate (PubChem CID 139170751) has the molecular formula C8H12N14O3 and a molecular weight of 352.28 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate.

Molecular Properties

Compound Name5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate
PubChem CID139170751
Molecular FormulaC8H12N14O3
Molecular Weight352.28 g/mol
Exact Mass352.12
IUPAC Name5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate
SMILESNc1nnc(/C=C/c2[nH]nc(N)[n+]2N)n1N.O=[N+]([O-])c1nc([O-])n[nH]1
InChIInChI=1S/C6H10N10.C2H2N4O3/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;7-2-3-1(4-5-2)6(8)9/h1-2H,9-10H2,(H4,7,8,11,12,13,14);(H2,3,4,5,7)
InChIKeyKNHROBVEOCVMML-UHFFFAOYSA-N
XLogP-4.16
TPSA275.12 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500352.28
LogP ≤ 5-4.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-bis(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)diazene;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;dihydrate
CID 139170756
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-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole
CID 137257826

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]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate?
The IUPAC name of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate (CID 139170751) is 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate.
What is the SMILES notation for 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate?
The canonical SMILES for 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate is Nc1nnc(/C=C/c2[nH]nc(N)[n+]2N)n1N.O=[N+]([O-])c1nc([O-])n[nH]1.
What is the InChIKey of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate?
The InChIKey is KNHROBVEOCVMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N10.C2H2N4O3/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;7-2-3-1(4-5-2)6(8)9/h1-2H,9-10H2,(H4,7,8,11,12,13,14);(H2,3,4,5,7).
What are the key properties of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate?
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate has a molecular weight of 352.28 g/mol, XLogP of -4.16, 3 rotatable bonds, 6 hydrogen bond donors, and 13 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]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate is sourced from PubChem (CID 139170751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).