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

C17H18N8S — CID 50951058

IUPAC1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole
SMILESCCn1ncnc1-c1c(-c2ccccc2)ncn1CCSc1ncn[nH]1
InChIInChI=1S/C17H18N8S/c1-2-25-16(18-11-22-25)15-14(13-6-4-3-5-7-13)20-12-24(15)8-9-26-17-19-10-21-23-17/h3-7,10-12H,2,8-9H2,1H3,(H,19,21,23)
InChIKeyLREDVOFYZYWLQZ-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.74
Rot. Bonds7

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

1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole (PubChem CID 50951058) has the molecular formula C17H18N8S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole
PubChem CID50951058
Molecular FormulaC17H18N8S
Molecular Weight366.45 g/mol
Exact Mass366.14
IUPAC Name1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole
SMILESCCn1ncnc1-c1c(-c2ccccc2)ncn1CCSc1ncn[nH]1
InChIInChI=1S/C17H18N8S/c1-2-25-16(18-11-22-25)15-14(13-6-4-3-5-7-13)20-12-24(15)8-9-26-17-19-10-21-23-17/h3-7,10-12H,2,8-9H2,1H3,(H,19,21,23)
InChIKeyLREDVOFYZYWLQZ-UHFFFAOYSA-N
XLogP2.74
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole?
The IUPAC name of 1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole (CID 50951058) is 1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole?
The canonical SMILES for 1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole is CCn1ncnc1-c1c(-c2ccccc2)ncn1CCSc1ncn[nH]1.
What is the InChIKey of 1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole?
The InChIKey is LREDVOFYZYWLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8S/c1-2-25-16(18-11-22-25)15-14(13-6-4-3-5-7-13)20-12-24(15)8-9-26-17-19-10-21-23-17/h3-7,10-12H,2,8-9H2,1H3,(H,19,21,23).
What are the key properties of 1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole?
1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole has a molecular weight of 366.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[5-phenyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]imidazol-4-yl]-1,2,4-triazole is sourced from PubChem (CID 50951058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).