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

C19H19ClN4O2S — CID 645914

IUPACmethyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c1-26-18(25)13-27-19-23-22-17(11-21-16-9-7-15(20)8-10-16)24(19)12-14-5-3-2-4-6-14/h2-10,21H,11-13H2,1H3
InChIKeyGRWGCNYYLRFRIY-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.86
Rot. Bonds8

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

methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 645914) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID645914
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Namemethyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c1-26-18(25)13-27-19-23-22-17(11-21-16-9-7-15(20)8-10-16)24(19)12-14-5-3-2-4-6-14/h2-10,21H,11-13H2,1H3
InChIKeyGRWGCNYYLRFRIY-UHFFFAOYSA-N
XLogP3.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 645914) is methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GRWGCNYYLRFRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-26-18(25)13-27-19-23-22-17(11-21-16-9-7-15(20)8-10-16)24(19)12-14-5-3-2-4-6-14/h2-10,21H,11-13H2,1H3.
What are the key properties of methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 402.91 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 645914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).