1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C15H16N4OS — CID 2089318

IUPAC1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C15H16N4OS/c1-9(2)14-17-15(19-18-14)21-8-13(20)11-7-16-12-6-4-3-5-10(11)12/h3-7,9,16H,8H2,1-2H3,(H,17,18,19)
InChIKeyPFBLYQRELVXBAX-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.38
Rot. Bonds5

About 1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2089318) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2089318
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C15H16N4OS/c1-9(2)14-17-15(19-18-14)21-8-13(20)11-7-16-12-6-4-3-5-10(11)12/h3-7,9,16H,8H2,1-2H3,(H,17,18,19)
InChIKeyPFBLYQRELVXBAX-UHFFFAOYSA-N
XLogP3.38
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2089318) is 1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)c1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PFBLYQRELVXBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-9(2)14-17-15(19-18-14)21-8-13(20)11-7-16-12-6-4-3-5-10(11)12/h3-7,9,16H,8H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 300.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2089318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).