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

C29H32N4O7 — CID 155810098

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)NCc3ccc(OC)c(OC)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H32N4O7/c1-7-40-21-11-9-20(10-12-21)33-28(19-15-24(37-4)26(39-6)25(16-19)38-5)31-27(32-33)29(34)30-17-18-8-13-22(35-2)23(14-18)36-3/h8-16H,7,17H2,1-6H3,(H,30,34)
InChIKeyCPPRVDLZCQFHFY-UHFFFAOYSA-N
MW548.60 g/mol
LogP4.31
Rot. Bonds12

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

N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155810098) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155810098
Molecular FormulaC29H32N4O7
Molecular Weight548.60 g/mol
Exact Mass548.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)NCc3ccc(OC)c(OC)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H32N4O7/c1-7-40-21-11-9-20(10-12-21)33-28(19-15-24(37-4)26(39-6)25(16-19)38-5)31-27(32-33)29(34)30-17-18-8-13-22(35-2)23(14-18)36-3/h8-16H,7,17H2,1-6H3,(H,30,34)
InChIKeyCPPRVDLZCQFHFY-UHFFFAOYSA-N
XLogP4.31
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 17052400
N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155807409
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 9404180
4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261598
1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155807302
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113110019
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 110372802
1-(4-bromophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858245
1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858312
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 17386439
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 110372894
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 155810098) is N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is CCOc1ccc(-n2nc(C(=O)NCc3ccc(OC)c(OC)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is CPPRVDLZCQFHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O7/c1-7-40-21-11-9-20(10-12-21)33-28(19-15-24(37-4)26(39-6)25(16-19)38-5)31-27(32-33)29(34)30-17-18-8-13-22(35-2)23(14-18)36-3/h8-16H,7,17H2,1-6H3,(H,30,34).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155810098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).