N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide

C22H14Cl4N4O — CID 44572099

IUPACN-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NCc1ccccc1)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H14Cl4N4O/c23-14-6-8-16(18(25)10-14)20-21(17-9-7-15(24)11-19(17)26)29-30(28-20)22(31)27-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,27,31)
InChIKeyYSLQIGGMCRBLER-UHFFFAOYSA-N
MW492.19 g/mol
LogP6.98
Rot. Bonds4

About N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide

N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide (PubChem CID 44572099) has the molecular formula C22H14Cl4N4O and a molecular weight of 492.19 g/mol. Its IUPAC name is N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
PubChem CID44572099
Molecular FormulaC22H14Cl4N4O
Molecular Weight492.19 g/mol
Exact Mass489.99
IUPAC NameN-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NCc1ccccc1)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H14Cl4N4O/c23-14-6-8-16(18(25)10-14)20-21(17-9-7-15(24)11-19(17)26)29-30(28-20)22(31)27-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,27,31)
InChIKeyYSLQIGGMCRBLER-UHFFFAOYSA-N
XLogP6.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.19
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
The IUPAC name of N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide (CID 44572099) is N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide.
What is the SMILES notation for N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
The canonical SMILES for N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide is O=C(NCc1ccccc1)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
The InChIKey is YSLQIGGMCRBLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl4N4O/c23-14-6-8-16(18(25)10-14)20-21(17-9-7-15(24)11-19(17)26)29-30(28-20)22(31)27-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,27,31).
What are the key properties of N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide?
N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide has a molecular weight of 492.19 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,5-bis(2,4-dichlorophenyl)triazole-2-carboxamide is sourced from PubChem (CID 44572099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).