1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

C14H12N4OS — CID 126610605

IUPAC1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C14H12N4OS/c1-9(19)8-20-14-16-13(17-18-14)11-4-5-12-10(7-11)3-2-6-15-12/h2-7H,8H2,1H3,(H,16,17,18)
InChIKeyQSJKMMISUADXDY-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.70
Rot. Bonds4

About 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (PubChem CID 126610605) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
PubChem CID126610605
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C14H12N4OS/c1-9(19)8-20-14-16-13(17-18-14)11-4-5-12-10(7-11)3-2-6-15-12/h2-7H,8H2,1H3,(H,16,17,18)
InChIKeyQSJKMMISUADXDY-UHFFFAOYSA-N
XLogP2.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline
CID 144951817
ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol
CID 144951656
1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610134
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
3-quinolin-6-yl-1H-pyridazin-6-one
CID 106519623
1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610142
1-[[5-[2-hydroxy-5-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141185
2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480029
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 92644495
1-[[5-(3-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610604
1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610065
1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610020

Frequently Asked Questions

What is the IUPAC name of 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (CID 126610605) is 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc3ncccc3c2)n1.
What is the InChIKey of 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The InChIKey is QSJKMMISUADXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-9(19)8-20-14-16-13(17-18-14)11-4-5-12-10(7-11)3-2-6-15-12/h2-7H,8H2,1H3,(H,16,17,18).
What are the key properties of 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one has a molecular weight of 284.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 126610605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).