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

C15H13ClN6O2 — CID 724860

IUPACN-[(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)ccc3O)nc2n1
InChIInChI=1S/C15H13ClN6O2/c1-8-5-9(2)22-15(18-8)19-13(21-22)14(24)20-17-7-10-6-11(16)3-4-12(10)23/h3-7,23H,1-2H3,(H,20,24)
InChIKeyFGMXSEYCYRGPND-UHFFFAOYSA-N
MW344.76 g/mol
LogP1.86
Rot. Bonds3

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

N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 724860) has the molecular formula C15H13ClN6O2 and a molecular weight of 344.76 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID724860
Molecular FormulaC15H13ClN6O2
Molecular Weight344.76 g/mol
Exact Mass344.08
IUPAC NameN-[(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)ccc3O)nc2n1
InChIInChI=1S/C15H13ClN6O2/c1-8-5-9(2)22-15(18-8)19-13(21-22)14(24)20-17-7-10-6-11(16)3-4-12(10)23/h3-7,23H,1-2H3,(H,20,24)
InChIKeyFGMXSEYCYRGPND-UHFFFAOYSA-N
XLogP1.86
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 51.86
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-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 724860) is N-[(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-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(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)ccc3O)nc2n1.
What is the InChIKey of N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FGMXSEYCYRGPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O2/c1-8-5-9(2)22-15(18-8)19-13(21-22)14(24)20-17-7-10-6-11(16)3-4-12(10)23/h3-7,23H,1-2H3,(H,20,24).
What are the key properties of N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 344.76 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 724860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).