methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate

C13H15ClN4O4 — CID 19644348

IUPACmethyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(CNc2ncn[nH]2)cc1OC
InChIInChI=1S/C13H15ClN4O4/c1-20-10-4-8(5-15-13-16-7-17-18-13)3-9(14)12(10)22-6-11(19)21-2/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17,18)
InChIKeyNTSQYXFDEGZKJK-UHFFFAOYSA-N
MW326.74 g/mol
LogP1.63
Rot. Bonds7

About methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate

methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate (PubChem CID 19644348) has the molecular formula C13H15ClN4O4 and a molecular weight of 326.74 g/mol. Its IUPAC name is methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate
PubChem CID19644348
Molecular FormulaC13H15ClN4O4
Molecular Weight326.74 g/mol
Exact Mass326.08
IUPAC Namemethyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(CNc2ncn[nH]2)cc1OC
InChIInChI=1S/C13H15ClN4O4/c1-20-10-4-8(5-15-13-16-7-17-18-13)3-9(14)12(10)22-6-11(19)21-2/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17,18)
InChIKeyNTSQYXFDEGZKJK-UHFFFAOYSA-N
XLogP1.63
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 17058852
N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
CID 19644670
methyl 2-[4-(2-aminoethyl)-2-chloro-6-methoxyphenoxy]acetate
CID 54931047
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 23988664
ethyl 2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]acetate
CID 60879110
methyl 2-[2,6-dimethoxy-4-(methylaminomethyl)phenoxy]acetate
CID 60889256
2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylacetamide
CID 43276554
2-[2-chloro-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-N-methylacetamide
CID 43276589
2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43276523
2-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenoxy]acetamide
CID 834045
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
2-[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]-N,N-dimethylacetamide
CID 28898382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate (CID 19644348) is methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate is COC(=O)COc1c(Cl)cc(CNc2ncn[nH]2)cc1OC.
What is the InChIKey of methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate?
The InChIKey is NTSQYXFDEGZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O4/c1-20-10-4-8(5-15-13-16-7-17-18-13)3-9(14)12(10)22-6-11(19)21-2/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17,18).
What are the key properties of methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate?
methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate has a molecular weight of 326.74 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate is sourced from PubChem (CID 19644348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).