5,5'-Diamino-3,3'-bis-1,2,4-triazole

C4H6N8 — CID 573397

IUPAC5-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-amine
SMILESC1(=NC(=NN1)N)C2=NC(=NN2)N
InChIInChI=1S/C4H6N8/c5-3-7-1(9-11-3)2-8-4(6)12-10-2/h(H3,5,7,9,11)(H3,6,8,10,12)
InChIKeySHHKWIJFVUHKCA-UHFFFAOYSA-N
MW166.15 g/mol
LogP-0.90
Rot. Bonds1

About 5,5'-Diamino-3,3'-bis-1,2,4-triazole

5,5'-Diamino-3,3'-bis-1,2,4-triazole (PubChem CID 573397) has the molecular formula C4H6N8 and a molecular weight of 166.15 g/mol. Its IUPAC name is 5-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5,5'-Diamino-3,3'-bis-1,2,4-triazole
PubChem CID573397
Molecular FormulaC4H6N8
Molecular Weight166.15 g/mol
Exact Mass166.07
IUPAC Name5-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-amine
SMILESC1(=NC(=NN1)N)C2=NC(=NN2)N
InChIInChI=1S/C4H6N8/c5-3-7-1(9-11-3)2-8-4(6)12-10-2/h(H3,5,7,9,11)(H3,6,8,10,12)
InChIKeySHHKWIJFVUHKCA-UHFFFAOYSA-N
XLogP-0.90
TPSA135.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity143

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5,5a(2)-Bi-1H-1,2,4-triazole
CID 22639477
4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazole
CID 102444114
5,5'-Diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole
CID 132600863
5,5'-Diamino-3,3'-bi-1,2,4-triazole
CID 139291528
5,5'-Bis(trifluoromethyl)-3,3'-bi[1H-1,2,4-triazole]
CID 89893803
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
3,4-Diamino-5-(3,4-diamino-1,2,4-triazolium-5-yl)-1,2,4-triazolium dichloride
CID 139147272
azanium 4-amino-5-(2H-tetrazol-5-yl)-1,2,4-triazol-3-olate
CID 139217308
5,5-Bis(3,4-diaminotriazolium) nitrate
CID 168339468

Frequently Asked Questions

What is the IUPAC name of 5,5'-Diamino-3,3'-bis-1,2,4-triazole?
The IUPAC name of 5,5'-Diamino-3,3'-bis-1,2,4-triazole (CID 573397) is 5-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5,5'-Diamino-3,3'-bis-1,2,4-triazole?
The canonical SMILES for 5,5'-Diamino-3,3'-bis-1,2,4-triazole is C1(=NC(=NN1)N)C2=NC(=NN2)N.
What is the InChIKey of 5,5'-Diamino-3,3'-bis-1,2,4-triazole?
The InChIKey is SHHKWIJFVUHKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N8/c5-3-7-1(9-11-3)2-8-4(6)12-10-2/h(H3,5,7,9,11)(H3,6,8,10,12).
What are the key properties of 5,5'-Diamino-3,3'-bis-1,2,4-triazole?
5,5'-Diamino-3,3'-bis-1,2,4-triazole has a molecular weight of 166.15 g/mol, XLogP of -0.90, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5'-Diamino-3,3'-bis-1,2,4-triazole is sourced from PubChem (CID 573397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).