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

C26H22N4O2S — CID 1151014

IUPAC4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1ccccc1OCc1nnc(SCc2cc(=O)[nH]c3ccccc23)n1-c1ccccc1
InChIInChI=1S/C26H22N4O2S/c1-18-9-5-8-14-23(18)32-16-24-28-29-26(30(24)20-10-3-2-4-11-20)33-17-19-15-25(31)27-22-13-7-6-12-21(19)22/h2-15H,16-17H2,1H3,(H,27,31)
InChIKeyFQCAAJSCPWBCKH-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.29
Rot. Bonds7

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

4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 1151014) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
PubChem CID1151014
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1ccccc1OCc1nnc(SCc2cc(=O)[nH]c3ccccc23)n1-c1ccccc1
InChIInChI=1S/C26H22N4O2S/c1-18-9-5-8-14-23(18)32-16-24-28-29-26(30(24)20-10-3-2-4-11-20)33-17-19-15-25(31)27-22-13-7-6-12-21(19)22/h2-15H,16-17H2,1H3,(H,27,31)
InChIKeyFQCAAJSCPWBCKH-UHFFFAOYSA-N
XLogP5.29
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
Asn02563583
CID 3167869
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
2-((5-((2-methylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1076906
2-[4-(3-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644515
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
3-[[2-[[5-[(4-Cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid methyl ester
CID 648213
[5-(Naphthalen-1-yloxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 649440

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (CID 1151014) is 4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is Cc1ccccc1OCc1nnc(SCc2cc(=O)[nH]c3ccccc23)n1-c1ccccc1.
What is the InChIKey of 4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is FQCAAJSCPWBCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-18-9-5-8-14-23(18)32-16-24-28-29-26(30(24)20-10-3-2-4-11-20)33-17-19-15-25(31)27-22-13-7-6-12-21(19)22/h2-15H,16-17H2,1H3,(H,27,31).
What are the key properties of 4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 454.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1151014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).