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

C16H11Cl3N4O2 — CID 45138154

IUPACN-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1
InChIInChI=1S/C16H11Cl3N4O2/c17-10-3-1-9(2-4-10)7-20-16(25)15-21-8-23(22-15)11-5-12(18)14(24)13(19)6-11/h1-6,8,24H,7H2,(H,20,25)
InChIKeyALEOFMUSMARUNL-UHFFFAOYSA-N
MW397.65 g/mol
LogP3.86
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 45138154) has the molecular formula C16H11Cl3N4O2 and a molecular weight of 397.65 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID45138154
Molecular FormulaC16H11Cl3N4O2
Molecular Weight397.65 g/mol
Exact Mass395.99
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1
InChIInChI=1S/C16H11Cl3N4O2/c17-10-3-1-9(2-4-10)7-20-16(25)15-21-8-23(22-15)11-5-12(18)14(24)13(19)6-11/h1-6,8,24H,7H2,(H,20,25)
InChIKeyALEOFMUSMARUNL-UHFFFAOYSA-N
XLogP3.86
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide (CID 45138154) is N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is ALEOFMUSMARUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N4O2/c17-10-3-1-9(2-4-10)7-20-16(25)15-21-8-23(22-15)11-5-12(18)14(24)13(19)6-11/h1-6,8,24H,7H2,(H,20,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 397.65 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45138154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).