ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate

C22H21BrN4O3 — CID 167762187

IUPACethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2)c1NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN4O3/c1-2-30-22(29)19-20(27(26-25-19)13-14-6-4-3-5-7-14)24-21(28)18-12-17(18)15-8-10-16(23)11-9-15/h3-11,17-18H,2,12-13H2,1H3,(H,24,28)/t17-,18+/m0/s1
InChIKeyPJKROXOKVHVHRN-ZWKOTPCHSA-N
MW469.34 g/mol
LogP4.01
Rot. Bonds7

About ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate

ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate (PubChem CID 167762187) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate
PubChem CID167762187
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Nameethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2)c1NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN4O3/c1-2-30-22(29)19-20(27(26-25-19)13-14-6-4-3-5-7-14)24-21(28)18-12-17(18)15-8-10-16(23)11-9-15/h3-11,17-18H,2,12-13H2,1H3,(H,24,28)/t17-,18+/m0/s1
InChIKeyPJKROXOKVHVHRN-ZWKOTPCHSA-N
XLogP4.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate (CID 167762187) is ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccccc2)c1NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate?
The InChIKey is PJKROXOKVHVHRN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-2-30-22(29)19-20(27(26-25-19)13-14-6-4-3-5-7-14)24-21(28)18-12-17(18)15-8-10-16(23)11-9-15/h3-11,17-18H,2,12-13H2,1H3,(H,24,28)/t17-,18+/m0/s1.
What are the key properties of ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate?
ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate has a molecular weight of 469.34 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate is sourced from PubChem (CID 167762187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).