methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H25N5O5S2 — CID 2159444

IUPACmethyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc1
InChIInChI=1S/C18H25N5O5S2/c1-5-23(6-2)30(26,27)14-9-7-13(8-10-14)17(25)19-11-15-20-21-18(22(15)3)29-12-16(24)28-4/h7-10H,5-6,11-12H2,1-4H3,(H,19,25)
InChIKeyLQUVRFROEHBYON-UHFFFAOYSA-N
MW455.56 g/mol
LogP1.04
Rot. Bonds10

About methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159444) has the molecular formula C18H25N5O5S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159444
Molecular FormulaC18H25N5O5S2
Molecular Weight455.56 g/mol
Exact Mass455.13
IUPAC Namemethyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc1
InChIInChI=1S/C18H25N5O5S2/c1-5-23(6-2)30(26,27)14-9-7-13(8-10-14)17(25)19-11-15-20-21-18(22(15)3)29-12-16(24)28-4/h7-10H,5-6,11-12H2,1-4H3,(H,19,25)
InChIKeyLQUVRFROEHBYON-UHFFFAOYSA-N
XLogP1.04
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
ethyl 2-((4-phenethyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159394
Ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3239114
ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 866660
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 1296249
Ethyl 2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159393
Methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159442
methyl 2-((4-methyl-5-((4-(piperidin-1-ylsulfonyl)benzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159445
ethyl 2-((4-methyl-5-((4-(piperidin-1-ylsulfonyl)benzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 3240473
N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
CID 6497677
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497725
Methyl 2-[[4-butyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159444) is methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc1.
What is the InChIKey of methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is LQUVRFROEHBYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5S2/c1-5-23(6-2)30(26,27)14-9-7-13(8-10-14)17(25)19-11-15-20-21-18(22(15)3)29-12-16(24)28-4/h7-10H,5-6,11-12H2,1-4H3,(H,19,25).
What are the key properties of methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 455.56 g/mol, XLogP of 1.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).