5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide

C20H15Cl2N7O2 — CID 162440531

IUPAC5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide
SMILESN#CC1CN(C(=O)c2ccc(Nc3nn(-c4c(Cl)cccc4Cl)nc3C(N)=O)cc2)C1
InChIInChI=1S/C20H15Cl2N7O2/c21-14-2-1-3-15(22)17(14)29-26-16(18(24)30)19(27-29)25-13-6-4-12(5-7-13)20(31)28-9-11(8-23)10-28/h1-7,11H,9-10H2,(H2,24,30)(H,25,27)
InChIKeyMYFBRASDGUTGSQ-UHFFFAOYSA-N
MW456.29 g/mol
LogP3.01
Rot. Bonds5

About 5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide

5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide (PubChem CID 162440531) has the molecular formula C20H15Cl2N7O2 and a molecular weight of 456.29 g/mol. Its IUPAC name is 5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide
PubChem CID162440531
Molecular FormulaC20H15Cl2N7O2
Molecular Weight456.29 g/mol
Exact Mass455.07
IUPAC Name5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide
SMILESN#CC1CN(C(=O)c2ccc(Nc3nn(-c4c(Cl)cccc4Cl)nc3C(N)=O)cc2)C1
InChIInChI=1S/C20H15Cl2N7O2/c21-14-2-1-3-15(22)17(14)29-26-16(18(24)30)19(27-29)25-13-6-4-12(5-7-13)20(31)28-9-11(8-23)10-28/h1-7,11H,9-10H2,(H2,24,30)(H,25,27)
InChIKeyMYFBRASDGUTGSQ-UHFFFAOYSA-N
XLogP3.01
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide?
The IUPAC name of 5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide (CID 162440531) is 5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide is N#CC1CN(C(=O)c2ccc(Nc3nn(-c4c(Cl)cccc4Cl)nc3C(N)=O)cc2)C1.
What is the InChIKey of 5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide?
The InChIKey is MYFBRASDGUTGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N7O2/c21-14-2-1-3-15(22)17(14)29-26-16(18(24)30)19(27-29)25-13-6-4-12(5-7-13)20(31)28-9-11(8-23)10-28/h1-7,11H,9-10H2,(H2,24,30)(H,25,27).
What are the key properties of 5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide?
5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide has a molecular weight of 456.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyanoazetidine-1-carbonyl)anilino]-2-(2,6-dichlorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 162440531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).