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

C20H17FN6O3 — CID 135719550

IUPAC3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H17FN6O3/c1-30-15-8-4-12(5-9-15)10-22-20(29)17-23-18-16(19(28)24-17)25-26-27(18)11-13-2-6-14(21)7-3-13/h2-9H,10-11H2,1H3,(H,22,29)(H,23,24,28)
InChIKeyUXAFFHRCBKBVED-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.64
Rot. Bonds6

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

3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135719550) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135719550
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H17FN6O3/c1-30-15-8-4-12(5-9-15)10-22-20(29)17-23-18-16(19(28)24-17)25-26-27(18)11-13-2-6-14(21)7-3-13/h2-9H,10-11H2,1H3,(H,22,29)(H,23,24,28)
InChIKeyUXAFFHRCBKBVED-UHFFFAOYSA-N
XLogP1.64
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135477782
N-[(4-fluorophenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 27091861
3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135459629
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51047492
N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101314
N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834550
5-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584626
2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one
CID 135636883
3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135401871
7-hydroxy-1-[(4-methoxyphenyl)methyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697770
ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate
CID 154609978
5-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 110392627

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135719550) is 3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is COc1ccc(CNC(=O)c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is UXAFFHRCBKBVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-30-15-8-4-12(5-9-15)10-22-20(29)17-23-18-16(19(28)24-17)25-26-27(18)11-13-2-6-14(21)7-3-13/h2-9H,10-11H2,1H3,(H,22,29)(H,23,24,28).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 408.39 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135719550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).