1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide

C22H22Cl4N4O2 — CID 45137388

IUPAC1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1
InChIInChI=1S/C22H22Cl4N4O2/c1-22(2,3)6-7-29(11-13-4-5-15(23)16(24)8-13)21(32)20-27-12-30(28-20)14-9-17(25)19(31)18(26)10-14/h4-5,8-10,12,31H,6-7,11H2,1-3H3
InChIKeyJVOZQFNKYVLXGK-UHFFFAOYSA-N
MW516.26 g/mol
LogP6.67
Rot. Bonds6

About 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide

1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide (PubChem CID 45137388) has the molecular formula C22H22Cl4N4O2 and a molecular weight of 516.26 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide
PubChem CID45137388
Molecular FormulaC22H22Cl4N4O2
Molecular Weight516.26 g/mol
Exact Mass514.05
IUPAC Name1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1
InChIInChI=1S/C22H22Cl4N4O2/c1-22(2,3)6-7-29(11-13-4-5-15(23)16(24)8-13)21(32)20-27-12-30(28-20)14-9-17(25)19(31)18(26)10-14/h4-5,8-10,12,31H,6-7,11H2,1-3H3
InChIKeyJVOZQFNKYVLXGK-UHFFFAOYSA-N
XLogP6.67
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.26
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide (CID 45137388) is 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide is CC(C)(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1.
What is the InChIKey of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is JVOZQFNKYVLXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl4N4O2/c1-22(2,3)6-7-29(11-13-4-5-15(23)16(24)8-13)21(32)20-27-12-30(28-20)14-9-17(25)19(31)18(26)10-14/h4-5,8-10,12,31H,6-7,11H2,1-3H3.
What are the key properties of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide?
1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 516.26 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45137388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).