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

C26H24F2N4O5 — CID 155807302

IUPAC1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C26H24F2N4O5/c1-34-20-8-6-5-7-15(20)14-29-26(33)24-30-25(32(31-24)17-9-10-18(27)19(28)13-17)16-11-21(35-2)23(37-4)22(12-16)36-3/h5-13H,14H2,1-4H3,(H,29,33)
InChIKeyJMCNRAZALNCHAY-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.18
Rot. Bonds9

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

1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155807302) has the molecular formula C26H24F2N4O5 and a molecular weight of 510.50 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155807302
Molecular FormulaC26H24F2N4O5
Molecular Weight510.50 g/mol
Exact Mass510.17
IUPAC Name1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C26H24F2N4O5/c1-34-20-8-6-5-7-15(20)14-29-26(33)24-30-25(32(31-24)17-9-10-18(27)19(28)13-17)16-11-21(35-2)23(37-4)22(12-16)36-3/h5-13H,14H2,1-4H3,(H,29,33)
InChIKeyJMCNRAZALNCHAY-UHFFFAOYSA-N
XLogP4.18
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155814846
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-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155810098
N-[(2-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2713308
5-chloro-2-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26586354
2-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]tetrazole-5-carboxamide
CID 71791497
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915535
2-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 9404832
5-fluoro-2-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 31069159
N-[(2-methoxyphenyl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
CID 110851542
3-chloro-4,5-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 2713221
5-(3,4-difluoroanilino)-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282276

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 155807302) is 1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is COc1ccccc1CNC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is JMCNRAZALNCHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O5/c1-34-20-8-6-5-7-15(20)14-29-26(33)24-30-25(32(31-24)17-9-10-18(27)19(28)13-17)16-11-21(35-2)23(37-4)22(12-16)36-3/h5-13H,14H2,1-4H3,(H,29,33).
What are the key properties of 1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 510.50 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155807302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).