propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C21H23N5O4S — CID 1021855

IUPACpropan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2N)c1
InChIInChI=1S/C21H23N5O4S/c1-14(2)30-20(28)15-7-6-8-16(11-15)23-19(27)13-31-21-25-24-18(26(21)22)12-29-17-9-4-3-5-10-17/h3-11,14H,12-13,22H2,1-2H3,(H,23,27)
InChIKeyLLEAJWVTHBQIBF-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.87
Rot. Bonds9

About propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1021855) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1021855
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Namepropan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2N)c1
InChIInChI=1S/C21H23N5O4S/c1-14(2)30-20(28)15-7-6-8-16(11-15)23-19(27)13-31-21-25-24-18(26(21)22)12-29-17-9-4-3-5-10-17/h3-11,14H,12-13,22H2,1-2H3,(H,23,27)
InChIKeyLLEAJWVTHBQIBF-UHFFFAOYSA-N
XLogP2.87
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl 3-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021856
3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521845
propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2978110
propan-2-yl 3-[[2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126353469
propan-2-yl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3944895
butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743037
propyl 3-[[2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126351151
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2232337
propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 601320
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenacylacetamide
CID 51134659
propyl 3-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363235

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1021855) is propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2N)c1.
What is the InChIKey of propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is LLEAJWVTHBQIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-14(2)30-20(28)15-7-6-8-16(11-15)23-19(27)13-31-21-25-24-18(26(21)22)12-29-17-9-4-3-5-10-17/h3-11,14H,12-13,22H2,1-2H3,(H,23,27).
What are the key properties of propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 441.51 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1021855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).