8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one

C22H21ClN4OS — CID 46355504

IUPAC8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
SMILESCC(C)Cc1nnc(SCc2cc(=O)c3cccc(Cl)c3[nH]2)n1-c1ccccc1
InChIInChI=1S/C22H21ClN4OS/c1-14(2)11-20-25-26-22(27(20)16-7-4-3-5-8-16)29-13-15-12-19(28)17-9-6-10-18(23)21(17)24-15/h3-10,12,14H,11,13H2,1-2H3,(H,24,28)
InChIKeyHGPCGIOPEQZJHU-UHFFFAOYSA-N
MW424.96 g/mol
LogP5.25
Rot. Bonds6

About 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one

8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one (PubChem CID 46355504) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
PubChem CID46355504
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC Name8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
SMILESCC(C)Cc1nnc(SCc2cc(=O)c3cccc(Cl)c3[nH]2)n1-c1ccccc1
InChIInChI=1S/C22H21ClN4OS/c1-14(2)11-20-25-26-22(27(20)16-7-4-3-5-8-16)29-13-15-12-19(28)17-9-6-10-18(23)21(17)24-15/h3-10,12,14H,11,13H2,1-2H3,(H,24,28)
InChIKeyHGPCGIOPEQZJHU-UHFFFAOYSA-N
XLogP5.25
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one with MolForge

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Related Compounds

8-chloro-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355806
8-chloro-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355804
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethyl-1H-quinolin-4-one
CID 46355773
8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one
CID 22580249
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial
CID 87188682
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355756
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylaniline
CID 3166192
6-[(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1H-pyrimidine-2,4-dione
CID 5046474
2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile
CID 2803572
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407841

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
The IUPAC name of 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one (CID 46355504) is 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one is CC(C)Cc1nnc(SCc2cc(=O)c3cccc(Cl)c3[nH]2)n1-c1ccccc1.
What is the InChIKey of 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
The InChIKey is HGPCGIOPEQZJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-14(2)11-20-25-26-22(27(20)16-7-4-3-5-8-16)29-13-15-12-19(28)17-9-6-10-18(23)21(17)24-15/h3-10,12,14H,11,13H2,1-2H3,(H,24,28).
What are the key properties of 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one has a molecular weight of 424.96 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one is sourced from PubChem (CID 46355504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).