1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide

C24H21Cl2N5O3 — CID 45138601

IUPAC1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCN(C)c1ccc(Oc2ccc(CNC(=O)c3ncn(-c4cc(Cl)c(O)c(Cl)c4)n3)cc2)cc1
InChIInChI=1S/C24H21Cl2N5O3/c1-30(2)16-5-9-19(10-6-16)34-18-7-3-15(4-8-18)13-27-24(33)23-28-14-31(29-23)17-11-20(25)22(32)21(26)12-17/h3-12,14,32H,13H2,1-2H3,(H,27,33)
InChIKeyVVYFINUIMIICKR-UHFFFAOYSA-N
MW498.37 g/mol
LogP5.07
Rot. Bonds7

About 1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide

1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45138601) has the molecular formula C24H21Cl2N5O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID45138601
Molecular FormulaC24H21Cl2N5O3
Molecular Weight498.37 g/mol
Exact Mass497.10
IUPAC Name1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCN(C)c1ccc(Oc2ccc(CNC(=O)c3ncn(-c4cc(Cl)c(O)c(Cl)c4)n3)cc2)cc1
InChIInChI=1S/C24H21Cl2N5O3/c1-30(2)16-5-9-19(10-6-16)34-18-7-3-15(4-8-18)13-27-24(33)23-28-14-31(29-23)17-11-20(25)22(32)21(26)12-17/h3-12,14,32H,13H2,1-2H3,(H,27,33)
InChIKeyVVYFINUIMIICKR-UHFFFAOYSA-N
XLogP5.07
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 45138601) is 1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide is CN(C)c1ccc(Oc2ccc(CNC(=O)c3ncn(-c4cc(Cl)c(O)c(Cl)c4)n3)cc2)cc1.
What is the InChIKey of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is VVYFINUIMIICKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3/c1-30(2)16-5-9-19(10-6-16)34-18-7-3-15(4-8-18)13-27-24(33)23-28-14-31(29-23)17-11-20(25)22(32)21(26)12-17/h3-12,14,32H,13H2,1-2H3,(H,27,33).
What are the key properties of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide?
1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 498.37 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45138601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).