methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate

C19H19ClN4O2S — CID 60579255

IUPACmethyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1Cl)Cn1ncn(-c2ccccc2)c1=S
InChIInChI=1S/C19H19ClN4O2S/c1-26-18(25)12-22(11-15-7-5-6-10-17(15)20)14-24-19(27)23(13-21-24)16-8-3-2-4-9-16/h2-10,13H,11-12,14H2,1H3
InChIKeyZYXZXWJCIHGWHJ-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.69
Rot. Bonds7

About methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate

methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate (PubChem CID 60579255) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate
PubChem CID60579255
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Namemethyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1Cl)Cn1ncn(-c2ccccc2)c1=S
InChIInChI=1S/C19H19ClN4O2S/c1-26-18(25)12-22(11-15-7-5-6-10-17(15)20)14-24-19(27)23(13-21-24)16-8-3-2-4-9-16/h2-10,13H,11-12,14H2,1H3
InChIKeyZYXZXWJCIHGWHJ-UHFFFAOYSA-N
XLogP3.69
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-chlorophenyl)methyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]acetate
CID 60565505
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
methyl 2-[(2-chlorophenyl)methyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]acetate
CID 51091367
methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate
CID 55986340
methyl 2-[(2,3-dichlorophenyl)methyl-propylamino]acetate
CID 103821518
methyl 2-[[2-(3-acetylanilino)-2-oxoethyl]-[(2-chlorophenyl)methyl]amino]acetate
CID 60565344
methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6900288
methyl 2-[(2-chloro-4-methylphenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 106869252
methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate
CID 60579194
methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-ethylamino]acetate
CID 102662972
methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62955033
methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate
CID 112550265

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate (CID 60579255) is methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate is COC(=O)CN(Cc1ccccc1Cl)Cn1ncn(-c2ccccc2)c1=S.
What is the InChIKey of methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate?
The InChIKey is ZYXZXWJCIHGWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-26-18(25)12-22(11-15-7-5-6-10-17(15)20)14-24-19(27)23(13-21-24)16-8-3-2-4-9-16/h2-10,13H,11-12,14H2,1H3.
What are the key properties of methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate?
methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate has a molecular weight of 402.91 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)methyl-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]acetate is sourced from PubChem (CID 60579255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).