5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide

C18H12Cl2N6O2 — CID 15065219

IUPAC5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESN#Cc1ccc(C(=O)c2c(Cl)cc(Cn3nnc(C(N)=O)c3N)cc2Cl)cc1
InChIInChI=1S/C18H12Cl2N6O2/c19-12-5-10(8-26-17(22)15(18(23)28)24-25-26)6-13(20)14(12)16(27)11-3-1-9(7-21)2-4-11/h1-6H,8,22H2,(H2,23,28)
InChIKeyJIQKVTOCASULCE-UHFFFAOYSA-N
MW415.24 g/mol
LogP2.42
Rot. Bonds5

About 5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide

5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 15065219) has the molecular formula C18H12Cl2N6O2 and a molecular weight of 415.24 g/mol. Its IUPAC name is 5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID15065219
Molecular FormulaC18H12Cl2N6O2
Molecular Weight415.24 g/mol
Exact Mass414.04
IUPAC Name5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESN#Cc1ccc(C(=O)c2c(Cl)cc(Cn3nnc(C(N)=O)c3N)cc2Cl)cc1
InChIInChI=1S/C18H12Cl2N6O2/c19-12-5-10(8-26-17(22)15(18(23)28)24-25-26)6-13(20)14(12)16(27)11-3-1-9(7-21)2-4-11/h1-6H,8,22H2,(H2,23,28)
InChIKeyJIQKVTOCASULCE-UHFFFAOYSA-N
XLogP2.42
TPSA140.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide (CID 15065219) is 5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide is N#Cc1ccc(C(=O)c2c(Cl)cc(Cn3nnc(C(N)=O)c3N)cc2Cl)cc1.
What is the InChIKey of 5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is JIQKVTOCASULCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N6O2/c19-12-5-10(8-26-17(22)15(18(23)28)24-25-26)6-13(20)14(12)16(27)11-3-1-9(7-21)2-4-11/h1-6H,8,22H2,(H2,23,28).
What are the key properties of 5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide?
5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 415.24 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 15065219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).