[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate

C22H18ClN5O3 — CID 46694688

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1-n1cccc1
InChIInChI=1S/C22H18ClN5O3/c1-15-4-5-16(10-20(15)27-8-2-3-9-27)22(30)31-12-21(29)26-18-11-17(23)6-7-19(18)28-14-24-13-25-28/h2-11,13-14H,12H2,1H3,(H,26,29)
InChIKeyYIDLJVKRBATZSX-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.82
Rot. Bonds6

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate (PubChem CID 46694688) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
PubChem CID46694688
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1-n1cccc1
InChIInChI=1S/C22H18ClN5O3/c1-15-4-5-16(10-20(15)27-8-2-3-9-27)22(30)31-12-21(29)26-18-11-17(23)6-7-19(18)28-14-24-13-25-28/h2-11,13-14H,12H2,1H3,(H,26,29)
InChIKeyYIDLJVKRBATZSX-UHFFFAOYSA-N
XLogP3.82
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776969
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969145
2-O-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505482
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620603
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 31527310
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985556
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 8794626
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate
CID 155948373
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665409
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 43046912
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8612965

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate (CID 46694688) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1-n1cccc1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The InChIKey is YIDLJVKRBATZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-15-4-5-16(10-20(15)27-8-2-3-9-27)22(30)31-12-21(29)26-18-11-17(23)6-7-19(18)28-14-24-13-25-28/h2-11,13-14H,12H2,1H3,(H,26,29).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate has a molecular weight of 435.87 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 46694688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).