4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide

C24H24N6O6S — CID 153339204

IUPAC4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
SMILESCCOc1cccc(-c2nnc(C(=O)NS(=O)(=O)Cc3cccnc3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H24N6O6S/c1-4-36-20-12-5-9-17(26-20)22-27-28-23(30(22)21-18(34-2)10-6-11-19(21)35-3)24(31)29-37(32,33)15-16-8-7-13-25-14-16/h5-14H,4,15H2,1-3H3,(H,29,31)
InChIKeyOOLFAFBXVVFOOJ-UHFFFAOYSA-N
MW524.56 g/mol
LogP2.40
Rot. Bonds10

About 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide

4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide (PubChem CID 153339204) has the molecular formula C24H24N6O6S and a molecular weight of 524.56 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
PubChem CID153339204
Molecular FormulaC24H24N6O6S
Molecular Weight524.56 g/mol
Exact Mass524.15
IUPAC Name4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
SMILESCCOc1cccc(-c2nnc(C(=O)NS(=O)(=O)Cc3cccnc3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H24N6O6S/c1-4-36-20-12-5-9-17(26-20)22-27-28-23(30(22)21-18(34-2)10-6-11-19(21)35-3)24(31)29-37(32,33)15-16-8-7-13-25-14-16/h5-14H,4,15H2,1-3H3,(H,29,31)
InChIKeyOOLFAFBXVVFOOJ-UHFFFAOYSA-N
XLogP2.40
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide (CID 153339204) is 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide is CCOc1cccc(-c2nnc(C(=O)NS(=O)(=O)Cc3cccnc3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is OOLFAFBXVVFOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O6S/c1-4-36-20-12-5-9-17(26-20)22-27-28-23(30(22)21-18(34-2)10-6-11-19(21)35-3)24(31)29-37(32,33)15-16-8-7-13-25-14-16/h5-14H,4,15H2,1-3H3,(H,29,31).
What are the key properties of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide?
4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 524.56 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 153339204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).