2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

C14H11F3N6O3 — CID 25284273

IUPAC2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1nnc2c(=O)n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cnc21
InChIInChI=1S/C14H11F3N6O3/c1-22-12-11(20-21-22)13(25)23(7-18-12)6-10(24)19-8-2-4-9(5-3-8)26-14(15,16)17/h2-5,7H,6H2,1H3,(H,19,24)
InChIKeyIKRLHTXASQQBBJ-UHFFFAOYSA-N
MW368.28 g/mol
LogP1.06
Rot. Bonds4

About 2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 25284273) has the molecular formula C14H11F3N6O3 and a molecular weight of 368.28 g/mol. Its IUPAC name is 2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID25284273
Molecular FormulaC14H11F3N6O3
Molecular Weight368.28 g/mol
Exact Mass368.08
IUPAC Name2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1nnc2c(=O)n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cnc21
InChIInChI=1S/C14H11F3N6O3/c1-22-12-11(20-21-22)13(25)23(7-18-12)6-10(24)19-8-2-4-9(5-3-8)26-14(15,16)17/h2-5,7H,6H2,1H3,(H,19,24)
InChIKeyIKRLHTXASQQBBJ-UHFFFAOYSA-N
XLogP1.06
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 25284273) is 2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is Cn1nnc2c(=O)n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cnc21.
What is the InChIKey of 2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is IKRLHTXASQQBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O3/c1-22-12-11(20-21-22)13(25)23(7-18-12)6-10(24)19-8-2-4-9(5-3-8)26-14(15,16)17/h2-5,7H,6H2,1H3,(H,19,24).
What are the key properties of 2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 368.28 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 25284273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).