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

C20H18N4O2S — CID 655261

IUPAC4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCn1c(COc2ccccc2)nnc1SCc1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25)
InChIKeyKPHWVLYOXLNXLB-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.53
Rot. Bonds6

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

4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 655261) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
PubChem CID655261
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCn1c(COc2ccccc2)nnc1SCc1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25)
InChIKeyKPHWVLYOXLNXLB-UHFFFAOYSA-N
XLogP3.53
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (CID 655261) is 4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is Cn1c(COc2ccccc2)nnc1SCc1cc(=O)[nH]c2ccccc12.
What is the InChIKey of 4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is KPHWVLYOXLNXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25).
What are the key properties of 4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 378.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 655261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).