5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride

C4H10Cl2N10 — CID 139147272

IUPAC5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride
SMILESNc1n[nH]c(-c2[nH]nc(N)[n+]2N)[n+]1N.[Cl-].[Cl-]
InChIInChI=1S/C4H8N10.2ClH/c5-3-11-9-1(13(3)7)2-10-12-4(6)14(2)8;;/h7-8H2,(H4,5,6,9,10,11,12);2*1H
InChIKeyDVXOIMVLFZYEAB-UHFFFAOYSA-N
MW269.10 g/mol
LogP-10.03
Rot. Bonds1

About 5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride

5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride (PubChem CID 139147272) has the molecular formula C4H10Cl2N10 and a molecular weight of 269.10 g/mol. Its IUPAC name is 5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride.

Molecular Properties

Compound Name5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride
PubChem CID139147272
Molecular FormulaC4H10Cl2N10
Molecular Weight269.10 g/mol
Exact Mass268.05
IUPAC Name5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride
SMILESNc1n[nH]c(-c2[nH]nc(N)[n+]2N)[n+]1N.[Cl-].[Cl-]
InChIInChI=1S/C4H8N10.2ClH/c5-3-11-9-1(13(3)7)2-10-12-4(6)14(2)8;;/h7-8H2,(H4,5,6,9,10,11,12);2*1H
InChIKeyDVXOIMVLFZYEAB-UHFFFAOYSA-N
XLogP-10.03
TPSA169.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.10
LogP ≤ 5-10.03
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'-Diamino-3,3'-bis-1,2,4-triazole
CID 573397
4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazole
CID 102444114
5,5'-Diamino-3,3'-bi-1,2,4-triazole
CID 139291528
5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine;5-(trifluoromethyl)-1H-1,2,4-triazole-3-diazonium
CID 160163482
5-methyl-3-(5-methyl(1H-1,2,4-triazol-3-yl))-1H-1,2,4-triazole
CID 720075
5-(2H-tetrazol-5-yl)-1H-1,2,4-triazol-3-amine
CID 102443089
5-(5-azido-1H-1,2,4-triazol-3-yl)-2H-tetrazole
CID 136726291
5,5-Bis(3,4-diaminotriazolium) nitrate
CID 168339468
4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazolium bisdinitramide
CID 168339470
5,5-Bis-3-hydrazinyl-4-aminotriazole monohydrate
CID 168339471
[5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane
CID 54540408
3-(3-amino-1H-1,2,4-triazol-5-yl)-5-methyl-1,2,4-triazol-3-amine
CID 57141506

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride?
The IUPAC name of 5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride (CID 139147272) is 5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride.
What is the SMILES notation for 5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride?
The canonical SMILES for 5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride is Nc1n[nH]c(-c2[nH]nc(N)[n+]2N)[n+]1N.[Cl-].[Cl-].
What is the InChIKey of 5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride?
The InChIKey is DVXOIMVLFZYEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N10.2ClH/c5-3-11-9-1(13(3)7)2-10-12-4(6)14(2)8;;/h7-8H2,(H4,5,6,9,10,11,12);2*1H.
What are the key properties of 5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride?
5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride has a molecular weight of 269.10 g/mol, XLogP of -10.03, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride is sourced from PubChem (CID 139147272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).