2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone

C22H24N4OS — CID 167700047

IUPAC2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone
SMILESCC(Sc1nncn1C)c1cccc(CC(=O)c2cc3c(cn2)CCCC3)c1
InChIInChI=1S/C22H24N4OS/c1-15(28-22-25-24-14-26(22)2)17-9-5-6-16(10-17)11-21(27)20-12-18-7-3-4-8-19(18)13-23-20/h5-6,9-10,12-15H,3-4,7-8,11H2,1-2H3
InChIKeyYFXKCBSSFYPYPT-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.37
Rot. Bonds6

About 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone

2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone (PubChem CID 167700047) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone
PubChem CID167700047
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone
SMILESCC(Sc1nncn1C)c1cccc(CC(=O)c2cc3c(cn2)CCCC3)c1
InChIInChI=1S/C22H24N4OS/c1-15(28-22-25-24-14-26(22)2)17-9-5-6-16(10-17)11-21(27)20-12-18-7-3-4-8-19(18)13-23-20/h5-6,9-10,12-15H,3-4,7-8,11H2,1-2H3
InChIKeyYFXKCBSSFYPYPT-UHFFFAOYSA-N
XLogP4.37
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone?
The IUPAC name of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone (CID 167700047) is 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone.
What is the SMILES notation for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone?
The canonical SMILES for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone is CC(Sc1nncn1C)c1cccc(CC(=O)c2cc3c(cn2)CCCC3)c1.
What is the InChIKey of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone?
The InChIKey is YFXKCBSSFYPYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-15(28-22-25-24-14-26(22)2)17-9-5-6-16(10-17)11-21(27)20-12-18-7-3-4-8-19(18)13-23-20/h5-6,9-10,12-15H,3-4,7-8,11H2,1-2H3.
What are the key properties of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone?
2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone has a molecular weight of 392.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethanone is sourced from PubChem (CID 167700047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).