3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

C16H13N5OS — CID 22480023

IUPAC3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESCS(=O)c1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1
InChIInChI=1S/C16H13N5OS/c1-23(22)12-5-2-10(3-6-12)15-13-8-11(16-17-9-18-21-16)4-7-14(13)19-20-15/h2-9H,1H3,(H,19,20)(H,17,18,21)
InChIKeyFRNJYOKLMSRRCB-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.75
Rot. Bonds3

About 3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (PubChem CID 22480023) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.

Molecular Properties

Compound Name3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
PubChem CID22480023
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESCS(=O)c1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1
InChIInChI=1S/C16H13N5OS/c1-23(22)12-5-2-10(3-6-12)15-13-8-11(16-17-9-18-21-16)4-7-14(13)19-20-15/h2-9H,1H3,(H,19,20)(H,17,18,21)
InChIKeyFRNJYOKLMSRRCB-UHFFFAOYSA-N
XLogP2.75
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The IUPAC name of 3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (CID 22480023) is 3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.
What is the SMILES notation for 3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The canonical SMILES for 3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is CS(=O)c1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1.
What is the InChIKey of 3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The InChIKey is FRNJYOKLMSRRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-23(22)12-5-2-10(3-6-12)15-13-8-11(16-17-9-18-21-16)4-7-14(13)19-20-15/h2-9H,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole has a molecular weight of 323.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfinylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is sourced from PubChem (CID 22480023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).