(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

C8H16N20O2 — CID 139170756

IUPAC(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
SMILESN(=N/c1nnn[n-]1)\c1nnn[n-]1.Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.O.O
InChIInChI=1S/C6H10N10.C2N10.2H2O/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;3(1-5-9-10-6-1)4-2-7-11-12-8-2;;/h1-2H,9-10H2,(H4,7,8,11,12,13,14);;2*1H2/q;-2;;/p+2/b;4-3+;;
InChIKeyDEQAESCRVYAUNK-NXZCPFRHSA-P
MW424.35 g/mol
LogP-6.79
Rot. Bonds4

About (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

(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 (PubChem CID 139170756) has the molecular formula C8H16N20O2 and a molecular weight of 424.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139170756
Molecular FormulaC8H16N20O2
Molecular Weight424.35 g/mol
Exact Mass424.18
IUPAC Name(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
SMILESN(=N/c1nnn[n-]1)\c1nnn[n-]1.Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.O.O
InChIInChI=1S/C6H10N10.C2N10.2H2O/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;3(1-5-9-10-6-1)4-2-7-11-12-8-2;;/h1-2H,9-10H2,(H4,7,8,11,12,13,14);;2*1H2/q;-2;;/p+2/b;4-3+;;
InChIKeyDEQAESCRVYAUNK-NXZCPFRHSA-P
XLogP-6.79
TPSA362.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500424.35
LogP ≤ 5-6.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N(=N/c1nnn[n-]1)\c1nnn[n-]1.Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.O.O.
What is the InChIKey of (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?
The InChIKey is DEQAESCRVYAUNK-NXZCPFRHSA-P. The full InChI is InChI=1S/C6H10N10.C2N10.2H2O/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;3(1-5-9-10-6-1)4-2-7-11-12-8-2;;/h1-2H,9-10H2,(H4,7,8,11,12,13,14);;2*1H2/q;-2;;/p+2/b;4-3+;;.
What are the key properties of (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?
(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 has a molecular weight of 424.35 g/mol, XLogP of -6.79, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139170756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).