N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C15H12BrClN6O2 — CID 3887230

IUPACN-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NN=Cc3cc(Cl)cc(Br)c3O)nc2n1
InChIInChI=1S/C15H12BrClN6O2/c1-7-3-8(2)23-15(19-7)20-13(22-23)14(25)21-18-6-9-4-10(17)5-11(16)12(9)24/h3-6,24H,1-2H3,(H,21,25)
InChIKeyROTQRCHNPOGUKY-UHFFFAOYSA-N
MW423.66 g/mol
LogP2.63
Rot. Bonds3

About N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3887230) has the molecular formula C15H12BrClN6O2 and a molecular weight of 423.66 g/mol. Its IUPAC name is N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3887230
Molecular FormulaC15H12BrClN6O2
Molecular Weight423.66 g/mol
Exact Mass421.99
IUPAC NameN-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NN=Cc3cc(Cl)cc(Br)c3O)nc2n1
InChIInChI=1S/C15H12BrClN6O2/c1-7-3-8(2)23-15(19-7)20-13(22-23)14(25)21-18-6-9-4-10(17)5-11(16)12(9)24/h3-6,24H,1-2H3,(H,21,25)
InChIKeyROTQRCHNPOGUKY-UHFFFAOYSA-N
XLogP2.63
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.66
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 3887230) is N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)NN=Cc3cc(Cl)cc(Br)c3O)nc2n1.
What is the InChIKey of N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ROTQRCHNPOGUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN6O2/c1-7-3-8(2)23-15(19-7)20-13(22-23)14(25)21-18-6-9-4-10(17)5-11(16)12(9)24/h3-6,24H,1-2H3,(H,21,25).
What are the key properties of N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 423.66 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3887230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).