3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole

C18H16N4OS — CID 3428306

IUPAC3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole
SMILESCOc1cccc(-n2c(SC)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C18H16N4OS/c1-23-13-7-5-6-12(10-13)22-17(20-21-18(22)24-2)15-11-19-16-9-4-3-8-14(15)16/h3-11,19H,1-2H3
InChIKeyKUYQCDQQLFLOTM-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.15
Rot. Bonds4

About 3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole

3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 3428306) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole
PubChem CID3428306
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole
SMILESCOc1cccc(-n2c(SC)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C18H16N4OS/c1-23-13-7-5-6-12(10-13)22-17(20-21-18(22)24-2)15-11-19-16-9-4-3-8-14(15)16/h3-11,19H,1-2H3
InChIKeyKUYQCDQQLFLOTM-UHFFFAOYSA-N
XLogP4.15
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole (CID 3428306) is 3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole is COc1cccc(-n2c(SC)nnc2-c2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is KUYQCDQQLFLOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-23-13-7-5-6-12(10-13)22-17(20-21-18(22)24-2)15-11-19-16-9-4-3-8-14(15)16/h3-11,19H,1-2H3.
What are the key properties of 3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole?
3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 336.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 3428306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).