5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide

C18H16ClF3N6O3 — CID 24615597

IUPAC5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C18H16ClF3N6O3/c1-8-11(9(2)28-17(23-8)24-16(27-28)18(20,21)22)7-14(29)25-26-15(30)12-6-10(19)4-5-13(12)31-3/h4-6H,7H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyKLBPOTLDQPAIMY-UHFFFAOYSA-N
MW456.81 g/mol
LogP2.43
Rot. Bonds4

About 5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide

5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide (PubChem CID 24615597) has the molecular formula C18H16ClF3N6O3 and a molecular weight of 456.81 g/mol. Its IUPAC name is 5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide.

Molecular Properties

Compound Name5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide
PubChem CID24615597
Molecular FormulaC18H16ClF3N6O3
Molecular Weight456.81 g/mol
Exact Mass456.09
IUPAC Name5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C18H16ClF3N6O3/c1-8-11(9(2)28-17(23-8)24-16(27-28)18(20,21)22)7-14(29)25-26-15(30)12-6-10(19)4-5-13(12)31-3/h4-6H,7H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyKLBPOTLDQPAIMY-UHFFFAOYSA-N
XLogP2.43
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.81
LogP ≤ 52.43
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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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 41437636
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 42030755
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 55433708
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]acetamide
CID 16622619
N-[(1R)-1-(4-chlorophenyl)propyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 26288257
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylmethoxyacetamide
CID 18146763
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 43067902
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-2-ylacetamide
CID 24615564
(4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 24615566
5-chloro-N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-methoxybenzohydrazide
CID 9472212
ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
CID 24615574

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide?
The IUPAC name of 5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide (CID 24615597) is 5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide.
What is the SMILES notation for 5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide?
The canonical SMILES for 5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide is COc1ccc(Cl)cc1C(=O)NNC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C.
What is the InChIKey of 5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide?
The InChIKey is KLBPOTLDQPAIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6O3/c1-8-11(9(2)28-17(23-8)24-16(27-28)18(20,21)22)7-14(29)25-26-15(30)12-6-10(19)4-5-13(12)31-3/h4-6H,7H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide?
5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide has a molecular weight of 456.81 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]-2-methoxybenzohydrazide is sourced from PubChem (CID 24615597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).