tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate

C26H30N6O4 — CID 24936567

IUPACtert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)OC(C)(C)C)nn2)c1
InChIInChI=1S/C26H30N6O4/c1-15-21(32-14-20(30-31-32)24(34)36-26(5,6)7)11-18(13-28-15)29-23(33)19-10-17(25(2,3)4)9-16(12-27)22(19)35-8/h9-11,13-14H,1-8H3,(H,29,33)
InChIKeyKSXGNTINZDANML-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate

tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate (PubChem CID 24936567) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate
PubChem CID24936567
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Nametert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)OC(C)(C)C)nn2)c1
InChIInChI=1S/C26H30N6O4/c1-15-21(32-14-20(30-31-32)24(34)36-26(5,6)7)11-18(13-28-15)29-23(33)19-10-17(25(2,3)4)9-16(12-27)22(19)35-8/h9-11,13-14H,1-8H3,(H,29,33)
InChIKeyKSXGNTINZDANML-UHFFFAOYSA-N
XLogP4.36
TPSA132.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate (CID 24936567) is tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)OC(C)(C)C)nn2)c1.
What is the InChIKey of tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate?
The InChIKey is KSXGNTINZDANML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-15-21(32-14-20(30-31-32)24(34)36-26(5,6)7)11-18(13-28-15)29-23(33)19-10-17(25(2,3)4)9-16(12-27)22(19)35-8/h9-11,13-14H,1-8H3,(H,29,33).
What are the key properties of tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate?
tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxylate is sourced from PubChem (CID 24936567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).