5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide

C23H28N4O2 — CID 42602928

IUPAC5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(Cn2nnc(C(=O)Nc3ccc(OCCC(C)C)cc3)c2C)cc1
InChIInChI=1S/C23H28N4O2/c1-16(2)13-14-29-21-11-9-20(10-12-21)24-23(28)22-18(4)27(26-25-22)15-19-7-5-17(3)6-8-19/h5-12,16H,13-15H2,1-4H3,(H,24,28)
InChIKeyRUCRPYJZPZYPKP-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.62
Rot. Bonds8

About 5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide

5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide (PubChem CID 42602928) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
PubChem CID42602928
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(Cn2nnc(C(=O)Nc3ccc(OCCC(C)C)cc3)c2C)cc1
InChIInChI=1S/C23H28N4O2/c1-16(2)13-14-29-21-11-9-20(10-12-21)24-23(28)22-18(4)27(26-25-22)15-19-7-5-17(3)6-8-19/h5-12,16H,13-15H2,1-4H3,(H,24,28)
InChIKeyRUCRPYJZPZYPKP-UHFFFAOYSA-N
XLogP4.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide (CID 42602928) is 5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide is Cc1ccc(Cn2nnc(C(=O)Nc3ccc(OCCC(C)C)cc3)c2C)cc1.
What is the InChIKey of 5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide?
The InChIKey is RUCRPYJZPZYPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16(2)13-14-29-21-11-9-20(10-12-21)24-23(28)22-18(4)27(26-25-22)15-19-7-5-17(3)6-8-19/h5-12,16H,13-15H2,1-4H3,(H,24,28).
What are the key properties of 5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide?
5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 42602928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).