propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate

C19H17ClN4O3 — CID 166671171

IUPACpropan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2c(Cl)cccc2-n2cncn2)cc1
InChIInChI=1S/C19H17ClN4O3/c1-12(2)27-19(26)13-6-8-14(9-7-13)23-18(25)17-15(20)4-3-5-16(17)24-11-21-10-22-24/h3-12H,1-2H3,(H,23,25)
InChIKeyYPQDMTZTNCSSPE-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.74
Rot. Bonds5

About propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate

propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate (PubChem CID 166671171) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate
PubChem CID166671171
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Namepropan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2c(Cl)cccc2-n2cncn2)cc1
InChIInChI=1S/C19H17ClN4O3/c1-12(2)27-19(26)13-6-8-14(9-7-13)23-18(25)17-15(20)4-3-5-16(17)24-11-21-10-22-24/h3-12H,1-2H3,(H,23,25)
InChIKeyYPQDMTZTNCSSPE-UHFFFAOYSA-N
XLogP3.74
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate (CID 166671171) is propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)c2c(Cl)cccc2-n2cncn2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate?
The InChIKey is YPQDMTZTNCSSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-12(2)27-19(26)13-6-8-14(9-7-13)23-18(25)17-15(20)4-3-5-16(17)24-11-21-10-22-24/h3-12H,1-2H3,(H,23,25).
What are the key properties of propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate?
propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate has a molecular weight of 384.82 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 166671171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).