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

C20H19N7O3S — CID 23800677

IUPACmethyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1
InChIInChI=1S/C20H19N7O3S/c1-26-17(11-27-16-9-4-3-8-15(16)22-25-27)23-24-20(26)31-12-18(28)21-14-7-5-6-13(10-14)19(29)30-2/h3-10H,11-12H2,1-2H3,(H,21,28)
InChIKeyMXYWWISTPWWAPE-UHFFFAOYSA-N
MW437.49 g/mol
LogP2.13
Rot. Bonds7

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

methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 23800677) has the molecular formula C20H19N7O3S and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID23800677
Molecular FormulaC20H19N7O3S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Namemethyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1
InChIInChI=1S/C20H19N7O3S/c1-26-17(11-27-16-9-4-3-8-15(16)22-25-27)23-24-20(26)31-12-18(28)21-14-7-5-6-13(10-14)19(29)30-2/h3-10H,11-12H2,1-2H3,(H,21,28)
InChIKeyMXYWWISTPWWAPE-UHFFFAOYSA-N
XLogP2.13
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 1165998
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1165927
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 1165986
N-[4-[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 653908
methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273
ethyl 3-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021856
N-(3-acetylphenyl)-2-(benzotriazol-1-yl)acetamide
CID 863030
methyl 3-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1163715
methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3666822
ethyl 3-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126173087
N-(3-acetylphenyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714618

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 23800677) is methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1.
What is the InChIKey of methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is MXYWWISTPWWAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S/c1-26-17(11-27-16-9-4-3-8-15(16)22-25-27)23-24-20(26)31-12-18(28)21-14-7-5-6-13(10-14)19(29)30-2/h3-10H,11-12H2,1-2H3,(H,21,28).
What are the key properties of methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 437.49 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 23800677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).