methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H21ClN4O2S — CID 3168805

IUPACmethyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1
InChIInChI=1S/C20H21ClN4O2S/c1-27-19(26)14-28-20-24-23-18(13-22-17-9-5-8-16(21)12-17)25(20)11-10-15-6-3-2-4-7-15/h2-9,12,22H,10-11,13-14H2,1H3
InChIKeyUNACXLGTXFKSLW-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.05
Rot. Bonds9

About methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3168805) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3168805
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Namemethyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1
InChIInChI=1S/C20H21ClN4O2S/c1-27-19(26)14-28-20-24-23-18(13-22-17-9-5-8-16(21)12-17)25(20)11-10-15-6-3-2-4-7-15/h2-9,12,22H,10-11,13-14H2,1H3
InChIKeyUNACXLGTXFKSLW-UHFFFAOYSA-N
XLogP4.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[5-[(3-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865523
N-(3-chlorophenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169039
N-benzyl-2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143065
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1145734
3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide
CID 3923639
2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 3168117
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1164253
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3167410
N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147403
methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate
CID 115461452
2-[[5-[(3-chloroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1373585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3168805) is methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1.
What is the InChIKey of methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is UNACXLGTXFKSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-27-19(26)14-28-20-24-23-18(13-22-17-9-5-8-16(21)12-17)25(20)11-10-15-6-3-2-4-7-15/h2-9,12,22H,10-11,13-14H2,1H3.
What are the key properties of methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 416.93 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3168805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).