1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

C26H34N6O2 — CID 11271188

IUPAC1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)cnc2C)cc1-n1cc(C(=O)NCC(C)(C)C)nn1
InChIInChI=1S/C26H34N6O2/c1-16-9-10-18(23(33)29-20-12-19(26(6,7)8)13-27-17(20)2)11-22(16)32-14-21(30-31-32)24(34)28-15-25(3,4)5/h9-14H,15H2,1-8H3,(H,28,34)(H,29,33)
InChIKeyKWOSJSGQYDFGGV-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.60
Rot. Bonds5

About 1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (PubChem CID 11271188) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
PubChem CID11271188
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)cnc2C)cc1-n1cc(C(=O)NCC(C)(C)C)nn1
InChIInChI=1S/C26H34N6O2/c1-16-9-10-18(23(33)29-20-12-19(26(6,7)8)13-27-17(20)2)11-22(16)32-14-21(30-31-32)24(34)28-15-25(3,4)5/h9-14H,15H2,1-8H3,(H,28,34)(H,29,33)
InChIKeyKWOSJSGQYDFGGV-UHFFFAOYSA-N
XLogP4.60
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (CID 11271188) is 1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)cnc2C)cc1-n1cc(C(=O)NCC(C)(C)C)nn1.
What is the InChIKey of 1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The InChIKey is KWOSJSGQYDFGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-16-9-10-18(23(33)29-20-12-19(26(6,7)8)13-27-17(20)2)11-22(16)32-14-21(30-31-32)24(34)28-15-25(3,4)5/h9-14H,15H2,1-8H3,(H,28,34)(H,29,33).
What are the key properties of 1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 11271188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).