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

C22H21ClN4O2S — CID 46355809

IUPAC6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
SMILESCCc1ccccc1OCc1nnc(SCc2cc(=O)c3cc(Cl)ccc3[nH]2)n1C
InChIInChI=1S/C22H21ClN4O2S/c1-3-14-6-4-5-7-20(14)29-12-21-25-26-22(27(21)2)30-13-16-11-19(28)17-10-15(23)8-9-18(17)24-16/h4-11H,3,12-13H2,1-2H3,(H,24,28)
InChIKeyNHKVXWFFMJOEOP-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.74
Rot. Bonds7

About 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one

6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one (PubChem CID 46355809) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
PubChem CID46355809
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
SMILESCCc1ccccc1OCc1nnc(SCc2cc(=O)c3cc(Cl)ccc3[nH]2)n1C
InChIInChI=1S/C22H21ClN4O2S/c1-3-14-6-4-5-7-20(14)29-12-21-25-26-22(27(21)2)30-13-16-11-19(28)17-10-15(23)8-9-18(17)24-16/h4-11H,3,12-13H2,1-2H3,(H,24,28)
InChIKeyNHKVXWFFMJOEOP-UHFFFAOYSA-N
XLogP4.74
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
CID 22580327
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one
CID 22580375
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide
CID 46325423
6-ethyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355841
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-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one
CID 22580360
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
CID 22580329
2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
CID 46355782
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
CID 1176636
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-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethyl-1H-quinolin-4-one
CID 46355773

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one (CID 46355809) is 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one is CCc1ccccc1OCc1nnc(SCc2cc(=O)c3cc(Cl)ccc3[nH]2)n1C.
What is the InChIKey of 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
The InChIKey is NHKVXWFFMJOEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-3-14-6-4-5-7-20(14)29-12-21-25-26-22(27(21)2)30-13-16-11-19(28)17-10-15(23)8-9-18(17)24-16/h4-11H,3,12-13H2,1-2H3,(H,24,28).
What are the key properties of 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one has a molecular weight of 440.96 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one is sourced from PubChem (CID 46355809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).