2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole

C17H14N4S — CID 137222942

IUPAC2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole
SMILESc1ccc(CSc2n[nH]c(-c3cc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C17H14N4S/c1-2-6-12(7-3-1)11-22-17-19-16(20-21-17)15-10-13-8-4-5-9-14(13)18-15/h1-10,18H,11H2,(H,19,20,21)
InChIKeyFHCVGILRHGNYGN-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.25
Rot. Bonds4

About 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole

2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole (PubChem CID 137222942) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole.

Molecular Properties

Compound Name2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole
PubChem CID137222942
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole
SMILESc1ccc(CSc2n[nH]c(-c3cc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C17H14N4S/c1-2-6-12(7-3-1)11-22-17-19-16(20-21-17)15-10-13-8-4-5-9-14(13)18-15/h1-10,18H,11H2,(H,19,20,21)
InChIKeyFHCVGILRHGNYGN-UHFFFAOYSA-N
XLogP4.25
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole?
The IUPAC name of 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole (CID 137222942) is 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole.
What is the SMILES notation for 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole?
The canonical SMILES for 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole is c1ccc(CSc2n[nH]c(-c3cc4ccccc4[nH]3)n2)cc1.
What is the InChIKey of 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole?
The InChIKey is FHCVGILRHGNYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-2-6-12(7-3-1)11-22-17-19-16(20-21-17)15-10-13-8-4-5-9-14(13)18-15/h1-10,18H,11H2,(H,19,20,21).
What are the key properties of 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole?
2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole has a molecular weight of 306.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-indole is sourced from PubChem (CID 137222942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).