ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate

C25H29N5O5 — CID 87238760

IUPACethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(C(=O)N(OC)c3cc(C(N)=O)cc(C(C)(C)C)c3)ccc2C)nn1
InChIInChI=1S/C25H29N5O5/c1-7-35-24(33)20-14-29(28-27-20)21-12-16(9-8-15(21)2)23(32)30(34-6)19-11-17(22(26)31)10-18(13-19)25(3,4)5/h8-14H,7H2,1-6H3,(H2,26,31)
InChIKeyNCMMDWBNBXIMSN-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.36
Rot. Bonds7

About ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate

ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate (PubChem CID 87238760) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate
PubChem CID87238760
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Nameethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(C(=O)N(OC)c3cc(C(N)=O)cc(C(C)(C)C)c3)ccc2C)nn1
InChIInChI=1S/C25H29N5O5/c1-7-35-24(33)20-14-29(28-27-20)21-12-16(9-8-15(21)2)23(32)30(34-6)19-11-17(22(26)31)10-18(13-19)25(3,4)5/h8-14H,7H2,1-6H3,(H2,26,31)
InChIKeyNCMMDWBNBXIMSN-UHFFFAOYSA-N
XLogP3.36
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate (CID 87238760) is ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(C(=O)N(OC)c3cc(C(N)=O)cc(C(C)(C)C)c3)ccc2C)nn1.
What is the InChIKey of ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate?
The InChIKey is NCMMDWBNBXIMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-7-35-24(33)20-14-29(28-27-20)21-12-16(9-8-15(21)2)23(32)30(34-6)19-11-17(22(26)31)10-18(13-19)25(3,4)5/h8-14H,7H2,1-6H3,(H2,26,31).
What are the key properties of ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate?
ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate is sourced from PubChem (CID 87238760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).