methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C21H24N4O4S — CID 3213782

IUPACmethyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C21H24N4O4S/c1-4-5-11-25-19(17-10-12-29-14(17)2)23-24-21(25)30-13-18(26)22-16-8-6-15(7-9-16)20(27)28-3/h6-10,12H,4-5,11,13H2,1-3H3,(H,22,26)
InChIKeyDTOLGFUZCCEMOV-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.16
Rot. Bonds9

About methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3213782) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3213782
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Namemethyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C21H24N4O4S/c1-4-5-11-25-19(17-10-12-29-14(17)2)23-24-21(25)30-13-18(26)22-16-8-6-15(7-9-16)20(27)28-3/h6-10,12H,4-5,11,13H2,1-3H3,(H,22,26)
InChIKeyDTOLGFUZCCEMOV-UHFFFAOYSA-N
XLogP4.16
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19726381
butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 29322147
2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 652275
ethyl 3-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 648408
N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 647016
N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7651640
methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7651805
methyl 4-ethyl-5-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19726326
2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3213564
N-[4-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7560957
2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 651432
methyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4267907

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3213782) is methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccoc1C.
What is the InChIKey of methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is DTOLGFUZCCEMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-4-5-11-25-19(17-10-12-29-14(17)2)23-24-21(25)30-13-18(26)22-16-8-6-15(7-9-16)20(27)28-3/h6-10,12H,4-5,11,13H2,1-3H3,(H,22,26).
What are the key properties of methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 428.51 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3213782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).