3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

C20H17FN6O2 — CID 135460497

IUPAC3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C(=O)Nc4ccc(F)cc4)nc32)c1
InChIInChI=1S/C20H17FN6O2/c1-11-3-4-12(2)13(9-11)10-27-18-16(25-26-27)19(28)24-17(23-18)20(29)22-15-7-5-14(21)6-8-15/h3-9H,10H2,1-2H3,(H,22,29)(H,23,24,28)
InChIKeyBLLWVWRTQUJQKC-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.57
Rot. Bonds4

About 3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135460497) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135460497
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C(=O)Nc4ccc(F)cc4)nc32)c1
InChIInChI=1S/C20H17FN6O2/c1-11-3-4-12(2)13(9-11)10-27-18-16(25-26-27)19(28)24-17(23-18)20(29)22-15-7-5-14(21)6-8-15/h3-9H,10H2,1-2H3,(H,22,29)(H,23,24,28)
InChIKeyBLLWVWRTQUJQKC-UHFFFAOYSA-N
XLogP2.57
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135460497) is 3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C(=O)Nc4ccc(F)cc4)nc32)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is BLLWVWRTQUJQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-11-3-4-12(2)13(9-11)10-27-18-16(25-26-27)19(28)24-17(23-18)20(29)22-15-7-5-14(21)6-8-15/h3-9H,10H2,1-2H3,(H,22,29)(H,23,24,28).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135460497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).