2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide

C23H23N5O3S — CID 46325423

IUPAC2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide
SMILESCc1cccc(OCc2nnc(SCc3cc(=O)c4cc(C(N)=O)ccc4[nH]3)n2C)c1C
InChIInChI=1S/C23H23N5O3S/c1-13-5-4-6-20(14(13)2)31-11-21-26-27-23(28(21)3)32-12-16-10-19(29)17-9-15(22(24)30)7-8-18(17)25-16/h4-10H,11-12H2,1-3H3,(H2,24,30)(H,25,29)
InChIKeyCIIQGTJBKTXJBN-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.24
Rot. Bonds7

About 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide

2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide (PubChem CID 46325423) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide
PubChem CID46325423
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide
SMILESCc1cccc(OCc2nnc(SCc3cc(=O)c4cc(C(N)=O)ccc4[nH]3)n2C)c1C
InChIInChI=1S/C23H23N5O3S/c1-13-5-4-6-20(14(13)2)31-11-21-26-27-23(28(21)3)32-12-16-10-19(29)17-9-15(22(24)30)7-8-18(17)25-16/h4-10H,11-12H2,1-3H3,(H2,24,30)(H,25,29)
InChIKeyCIIQGTJBKTXJBN-UHFFFAOYSA-N
XLogP3.24
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide 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
6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355809
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-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
CID 22580329
6-ethyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355841
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one
CID 22580360
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355756
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1150290
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 21166228
8-chloro-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355804
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166234
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952051

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide?
The IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide (CID 46325423) is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide.
What is the SMILES notation for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide?
The canonical SMILES for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide is Cc1cccc(OCc2nnc(SCc3cc(=O)c4cc(C(N)=O)ccc4[nH]3)n2C)c1C.
What is the InChIKey of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide?
The InChIKey is CIIQGTJBKTXJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-13-5-4-6-20(14(13)2)31-11-21-26-27-23(28(21)3)32-12-16-10-19(29)17-9-15(22(24)30)7-8-18(17)25-16/h4-10H,11-12H2,1-3H3,(H2,24,30)(H,25,29).
What are the key properties of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide?
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide is sourced from PubChem (CID 46325423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).