methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C18H24N4O4S — CID 2823525

IUPACmethyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(CNC(=O)OC(C)(C)C)n2C)cc1
InChIInChI=1S/C18H24N4O4S/c1-18(2,3)26-17(24)19-10-14-20-21-16(22(14)4)27-11-12-6-8-13(9-7-12)15(23)25-5/h6-9H,10-11H2,1-5H3,(H,19,24)
InChIKeyNJTWSTSWMNTRGR-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.92
Rot. Bonds6

About methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 2823525) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID2823525
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Namemethyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(CNC(=O)OC(C)(C)C)n2C)cc1
InChIInChI=1S/C18H24N4O4S/c1-18(2,3)26-17(24)19-10-14-20-21-16(22(14)4)27-11-12-6-8-13(9-7-12)15(23)25-5/h6-9H,10-11H2,1-5H3,(H,19,24)
InChIKeyNJTWSTSWMNTRGR-UHFFFAOYSA-N
XLogP2.92
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate 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

tert-butyl N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823520
tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823522
tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823519
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126358241
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575
methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7746474
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide
CID 25365928
methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 153420318
methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
CID 2379528

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 2823525) is methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(CNC(=O)OC(C)(C)C)n2C)cc1.
What is the InChIKey of methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is NJTWSTSWMNTRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-18(2,3)26-17(24)19-10-14-20-21-16(22(14)4)27-11-12-6-8-13(9-7-12)15(23)25-5/h6-9H,10-11H2,1-5H3,(H,19,24).
What are the key properties of methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 392.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2823525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).