4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

C17H18ClN5O2 — CID 6485805

IUPAC4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCc1nc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C17H18ClN5O2/c1-9-12(18)14(25)23-16(19-9)21-15(22-23)20-13(24)10-5-7-11(8-6-10)17(2,3)4/h5-8H,1-4H3,(H2,19,20,21,22,24)
InChIKeyDJBHYLSSVJPRGO-UHFFFAOYSA-N
MW359.82 g/mol
LogP2.93
Rot. Bonds2

About 4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (PubChem CID 6485805) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
PubChem CID6485805
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCc1nc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C17H18ClN5O2/c1-9-12(18)14(25)23-16(19-9)21-15(22-23)20-13(24)10-5-7-11(8-6-10)17(2,3)4/h5-8H,1-4H3,(H2,19,20,21,22,24)
InChIKeyDJBHYLSSVJPRGO-UHFFFAOYSA-N
XLogP2.93
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[4-(propan-2-yl)benzyl]amino}-3,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 2027973
4-methyl-N-(7-oxo-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 929965
N-{7-Hydroxy-5-phenyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}-2-methylbenzamide
CID 16013914
6-Benzyl-2-{[(4-ethylphenyl)methyl]amino}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-7-one
CID 4439670
3-chloro-N-(5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 6459798
N-(6-benzyl-5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-tert-butylbenzamide
CID 7342963
N-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide
CID 930029
N-(7-hydroxy-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 930713
4-tert-butyl-N-(7-oxo-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 7337778
N-(6-benzyl-5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide
CID 6485793
N-(6-chloro-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide
CID 6460680
N-(6-chloro-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide
CID 8029883

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (CID 6485805) is 4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is Cc1nc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)[nH]n2c(=O)c1Cl.
What is the InChIKey of 4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The InChIKey is DJBHYLSSVJPRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-9-12(18)14(25)23-16(19-9)21-15(22-23)20-13(24)10-5-7-11(8-6-10)17(2,3)4/h5-8H,1-4H3,(H2,19,20,21,22,24).
What are the key properties of 4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide has a molecular weight of 359.82 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is sourced from PubChem (CID 6485805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).