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

C21H21ClN4O3S — CID 126336848

IUPACpropan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1
InChIInChI=1S/C21H21ClN4O3S/c1-13(2)29-20(28)15-5-4-6-17(11-15)23-18(27)12-30-21-25-24-19(26(21)3)14-7-9-16(22)10-8-14/h4-11,13H,12H2,1-3H3,(H,23,27)
InChIKeyLEHYSQJJRSIGLV-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.43
Rot. Bonds7

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

propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126336848) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126336848
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Namepropan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1
InChIInChI=1S/C21H21ClN4O3S/c1-13(2)29-20(28)15-5-4-6-17(11-15)23-18(27)12-30-21-25-24-19(26(21)3)14-7-9-16(22)10-8-14/h4-11,13H,12H2,1-3H3,(H,23,27)
InChIKeyLEHYSQJJRSIGLV-UHFFFAOYSA-N
XLogP4.43
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126143067
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1262578
ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1151348
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
propan-2-yl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3893743
3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3968916
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
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995837
propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 601320
propan-2-yl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3944895

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126336848) is propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1.
What is the InChIKey of propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is LEHYSQJJRSIGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-13(2)29-20(28)15-5-4-6-17(11-15)23-18(27)12-30-21-25-24-19(26(21)3)14-7-9-16(22)10-8-14/h4-11,13H,12H2,1-3H3,(H,23,27).
What are the key properties of propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 444.94 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126336848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).