4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole

C12H16N8S — CID 72878477

IUPAC4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCCn1c(C)nnc1SCCn1cc(-c2ncc[nH]2)nn1
InChIInChI=1S/C12H16N8S/c1-3-20-9(2)15-17-12(20)21-7-6-19-8-10(16-18-19)11-13-4-5-14-11/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyAKTPQSYVAAADHP-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.38
Rot. Bonds6

About 4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole

4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 72878477) has the molecular formula C12H16N8S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID72878477
Molecular FormulaC12H16N8S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCCn1c(C)nnc1SCCn1cc(-c2ncc[nH]2)nn1
InChIInChI=1S/C12H16N8S/c1-3-20-9(2)15-17-12(20)21-7-6-19-8-10(16-18-19)11-13-4-5-14-11/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyAKTPQSYVAAADHP-UHFFFAOYSA-N
XLogP1.38
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole (CID 72878477) is 4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole is CCn1c(C)nnc1SCCn1cc(-c2ncc[nH]2)nn1.
What is the InChIKey of 4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is AKTPQSYVAAADHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8S/c1-3-20-9(2)15-17-12(20)21-7-6-19-8-10(16-18-19)11-13-4-5-14-11/h4-5,8H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole?
4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 304.38 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-[4-(1H-imidazol-2-yl)triazol-1-yl]ethylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 72878477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).