4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole

C9H10N8S — CID 70727084

IUPAC4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole
SMILESc1c[nH]c(-c2cn(CCSc3cn[nH]n3)nn2)n1
InChIInChI=1S/C9H10N8S/c1-2-11-9(10-1)7-6-17(16-13-7)3-4-18-8-5-12-15-14-8/h1-2,5-6H,3-4H2,(H,10,11)(H,12,14,15)
InChIKeyQMVXUOABAKMXDK-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.58
Rot. Bonds5

About 4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole

4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole (PubChem CID 70727084) has the molecular formula C9H10N8S and a molecular weight of 262.30 g/mol. Its IUPAC name is 4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole.

Molecular Properties

Compound Name4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole
PubChem CID70727084
Molecular FormulaC9H10N8S
Molecular Weight262.30 g/mol
Exact Mass262.07
IUPAC Name4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole
SMILESc1c[nH]c(-c2cn(CCSc3cn[nH]n3)nn2)n1
InChIInChI=1S/C9H10N8S/c1-2-11-9(10-1)7-6-17(16-13-7)3-4-18-8-5-12-15-14-8/h1-2,5-6H,3-4H2,(H,10,11)(H,12,14,15)
InChIKeyQMVXUOABAKMXDK-UHFFFAOYSA-N
XLogP0.58
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
CID 72878477
1-[2-(ethylthio)ethyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
CID 72903851
2-[(1S)-1-[4-(1H-imidazol-2-yl)triazol-1-yl]propyl]-4,5-dimethyl-1,3-thiazole
CID 97132861
1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H,1'H-2,4'-biimidazole
CID 56881038
5-(1H-imidazol-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole
CID 69971556
4-[5-(2H-tetrazol-5-yl)-1H-imidazol-2-yl]thiadiazole
CID 141121963
2-[4-(2H-tetrazol-5-yl)-1H-imidazol-5-yl]-1,3-thiazole
CID 173289620
2-ethyl-5-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3,4-thiadiazole
CID 72855792
1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
CID 72890316
2-[(1R)-1-[4-(1H-imidazol-2-yl)triazol-1-yl]propyl]-4,5-dimethyl-1,3-thiazole
CID 97132862
4-(1H-imidazol-2-yl)-1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole
CID 134067046
Imidazolylazoimidazole
CID 137175749

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole?
The IUPAC name of 4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole (CID 70727084) is 4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole.
What is the SMILES notation for 4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole?
The canonical SMILES for 4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole is c1c[nH]c(-c2cn(CCSc3cn[nH]n3)nn2)n1.
What is the InChIKey of 4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole?
The InChIKey is QMVXUOABAKMXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N8S/c1-2-11-9(10-1)7-6-17(16-13-7)3-4-18-8-5-12-15-14-8/h1-2,5-6H,3-4H2,(H,10,11)(H,12,14,15).
What are the key properties of 4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole?
4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole has a molecular weight of 262.30 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-yl)-1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole is sourced from PubChem (CID 70727084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).