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

C25H22F2N4O5 — CID 155810474

IUPAC1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C25H22F2N4O5/c1-33-19-8-6-5-7-18(19)28-25(32)23-29-24(31(30-23)15-9-10-16(26)17(27)13-15)14-11-20(34-2)22(36-4)21(12-14)35-3/h5-13H,1-4H3,(H,28,32)
InChIKeyYXZYGJFWIKNXED-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.50
Rot. Bonds8

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

1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155810474) has the molecular formula C25H22F2N4O5 and a molecular weight of 496.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155810474
Molecular FormulaC25H22F2N4O5
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC Name1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C25H22F2N4O5/c1-33-19-8-6-5-7-18(19)28-25(32)23-29-24(31(30-23)15-9-10-16(26)17(27)13-15)14-11-20(34-2)22(36-4)21(12-14)35-3/h5-13H,1-4H3,(H,28,32)
InChIKeyYXZYGJFWIKNXED-UHFFFAOYSA-N
XLogP4.50
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 155810474) is 1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is COc1ccccc1NC(=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)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is YXZYGJFWIKNXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O5/c1-33-19-8-6-5-7-18(19)28-25(32)23-29-24(31(30-23)15-9-10-16(26)17(27)13-15)14-11-20(34-2)22(36-4)21(12-14)35-3/h5-13H,1-4H3,(H,28,32).
What are the key properties of 1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 496.47 g/mol, XLogP of 4.50, 8 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)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155810474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).