N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide

C27H28N4O4 — CID 17052382

IUPACN-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(CN(C)C(=O)c2nc(-c3ccccc3)n(-c3ccc(C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C27H28N4O4/c1-18-11-13-21(14-12-18)31-26(20-9-7-6-8-10-20)28-25(29-31)27(32)30(2)17-19-15-22(33-3)24(35-5)23(16-19)34-4/h6-16H,17H2,1-5H3
InChIKeyKFSASMKAVILHFA-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.54
Rot. Bonds8

About N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide

N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 17052382) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID17052382
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC NameN-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(CN(C)C(=O)c2nc(-c3ccccc3)n(-c3ccc(C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C27H28N4O4/c1-18-11-13-21(14-12-18)31-26(20-9-7-6-8-10-20)28-25(29-31)27(32)30(2)17-19-15-22(33-3)24(35-5)23(16-19)34-4/h6-16H,17H2,1-5H3
InChIKeyKFSASMKAVILHFA-UHFFFAOYSA-N
XLogP4.54
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 17052382) is N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide is COc1cc(CN(C)C(=O)c2nc(-c3ccccc3)n(-c3ccc(C)cc3)n2)cc(OC)c1OC.
What is the InChIKey of N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is KFSASMKAVILHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-18-11-13-21(14-12-18)31-26(20-9-7-6-8-10-20)28-25(29-31)27(32)30(2)17-19-15-22(33-3)24(35-5)23(16-19)34-4/h6-16H,17H2,1-5H3.
What are the key properties of N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 17052382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).