4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole

C17H19N5OS — CID 56880936

IUPAC4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole
SMILESCOc1cc2c(cc1-c1nccn1CCSc1cn[nH]n1)CCC2
InChIInChI=1S/C17H19N5OS/c1-23-15-10-13-4-2-3-12(13)9-14(15)17-18-5-6-22(17)7-8-24-16-11-19-21-20-16/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,20,21)
InChIKeyHQPQCSKJKQMQQS-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.96
Rot. Bonds6

About 4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole

4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole (PubChem CID 56880936) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole
PubChem CID56880936
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole
SMILESCOc1cc2c(cc1-c1nccn1CCSc1cn[nH]n1)CCC2
InChIInChI=1S/C17H19N5OS/c1-23-15-10-13-4-2-3-12(13)9-14(15)17-18-5-6-22(17)7-8-24-16-11-19-21-20-16/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,20,21)
InChIKeyHQPQCSKJKQMQQS-UHFFFAOYSA-N
XLogP2.96
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole?
The IUPAC name of 4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole (CID 56880936) is 4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole.
What is the SMILES notation for 4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole?
The canonical SMILES for 4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole is COc1cc2c(cc1-c1nccn1CCSc1cn[nH]n1)CCC2.
What is the InChIKey of 4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole?
The InChIKey is HQPQCSKJKQMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-23-15-10-13-4-2-3-12(13)9-14(15)17-18-5-6-22(17)7-8-24-16-11-19-21-20-16/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,20,21).
What are the key properties of 4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole?
4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole has a molecular weight of 341.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethylsulfanyl]-2H-triazole is sourced from PubChem (CID 56880936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).