4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one

C21H19ClN4O2S — CID 1176778

IUPAC4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1cc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2C)ccc1Cl
InChIInChI=1S/C21H19ClN4O2S/c1-13-9-15(7-8-17(13)22)28-11-19-24-25-21(26(19)2)29-12-14-10-20(27)23-18-6-4-3-5-16(14)18/h3-10H,11-12H2,1-2H3,(H,23,27)
InChIKeyGQHLEOGPJVIBFO-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.49
Rot. Bonds6

About 4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one

4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 1176778) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
PubChem CID1176778
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1cc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2C)ccc1Cl
InChIInChI=1S/C21H19ClN4O2S/c1-13-9-15(7-8-17(13)22)28-11-19-24-25-21(26(19)2)29-12-14-10-20(27)23-18-6-4-3-5-16(14)18/h3-10H,11-12H2,1-2H3,(H,23,27)
InChIKeyGQHLEOGPJVIBFO-UHFFFAOYSA-N
XLogP4.49
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
CID 1176636
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
3-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17383120
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355756
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17305507
ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3705462
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17305511
8-chloro-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355804
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1163718
8-chloro-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355806
4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
CID 19632308

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (CID 1176778) is 4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is Cc1cc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2C)ccc1Cl.
What is the InChIKey of 4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is GQHLEOGPJVIBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-13-9-15(7-8-17(13)22)28-11-19-24-25-21(26(19)2)29-12-14-10-20(27)23-18-6-4-3-5-16(14)18/h3-10H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 426.93 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1176778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).