N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

C16H15ClN6O3 — CID 2569698

IUPACN'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H15ClN6O3/c1-8-6-9(2)23-16(18-8)19-13(22-23)15(25)21-20-14(24)11-7-10(17)4-5-12(11)26-3/h4-7H,1-3H3,(H,20,24)(H,21,25)
InChIKeyBDUJFMJQNNXBPS-UHFFFAOYSA-N
MW374.79 g/mol
LogP1.48
Rot. Bonds3

About N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide (PubChem CID 2569698) has the molecular formula C16H15ClN6O3 and a molecular weight of 374.79 g/mol. Its IUPAC name is N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
PubChem CID2569698
Molecular FormulaC16H15ClN6O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC NameN'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H15ClN6O3/c1-8-6-9(2)23-16(18-8)19-13(22-23)15(25)21-20-14(24)11-7-10(17)4-5-12(11)26-3/h4-7H,1-3H3,(H,20,24)(H,21,25)
InChIKeyBDUJFMJQNNXBPS-UHFFFAOYSA-N
XLogP1.48
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
The IUPAC name of N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide (CID 2569698) is N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide.
What is the SMILES notation for N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
The canonical SMILES for N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide is COc1ccc(Cl)cc1C(=O)NNC(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
The InChIKey is BDUJFMJQNNXBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3/c1-8-6-9(2)23-16(18-8)19-13(22-23)15(25)21-20-14(24)11-7-10(17)4-5-12(11)26-3/h4-7H,1-3H3,(H,20,24)(H,21,25).
What are the key properties of N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
N'-(5-chloro-2-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide has a molecular weight of 374.79 g/mol, XLogP of 1.48, 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-methoxybenzoyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide is sourced from PubChem (CID 2569698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).