5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole

C16H12N8OS — CID 118479930

IUPAC5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole
SMILESc1cc2cc(-c3ccc(-c4nc(SCc5nn[nH]n5)n[nH]4)o3)ccc2[nH]1
InChIInChI=1S/C16H12N8OS/c1-2-11-9(5-6-17-11)7-10(1)12-3-4-13(25-12)15-18-16(22-21-15)26-8-14-19-23-24-20-14/h1-7,17H,8H2,(H,18,21,22)(H,19,20,23,24)
InChIKeyQOLUXOZLBSJYRU-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.02
Rot. Bonds5

About 5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole

5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole (PubChem CID 118479930) has the molecular formula C16H12N8OS and a molecular weight of 364.39 g/mol. Its IUPAC name is 5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole.

Molecular Properties

Compound Name5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole
PubChem CID118479930
Molecular FormulaC16H12N8OS
Molecular Weight364.39 g/mol
Exact Mass364.09
IUPAC Name5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole
SMILESc1cc2cc(-c3ccc(-c4nc(SCc5nn[nH]n5)n[nH]4)o3)ccc2[nH]1
InChIInChI=1S/C16H12N8OS/c1-2-11-9(5-6-17-11)7-10(1)12-3-4-13(25-12)15-18-16(22-21-15)26-8-14-19-23-24-20-14/h1-7,17H,8H2,(H,18,21,22)(H,19,20,23,24)
InChIKeyQOLUXOZLBSJYRU-UHFFFAOYSA-N
XLogP3.02
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole?
The IUPAC name of 5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole (CID 118479930) is 5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole.
What is the SMILES notation for 5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole?
The canonical SMILES for 5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole is c1cc2cc(-c3ccc(-c4nc(SCc5nn[nH]n5)n[nH]4)o3)ccc2[nH]1.
What is the InChIKey of 5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole?
The InChIKey is QOLUXOZLBSJYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8OS/c1-2-11-9(5-6-17-11)7-10(1)12-3-4-13(25-12)15-18-16(22-21-15)26-8-14-19-23-24-20-14/h1-7,17H,8H2,(H,18,21,22)(H,19,20,23,24).
What are the key properties of 5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole?
5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole has a molecular weight of 364.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole is sourced from PubChem (CID 118479930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).