3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C19H17FN6 — CID 5011979

IUPAC3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(NCc2ccc(F)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C19H17FN6/c1-13-22-18(21-11-14-7-9-16(20)10-8-14)17-19(23-13)26(25-24-17)12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,21,22,23)
InChIKeyHGWOFDZTXSTJSQ-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.33
Rot. Bonds5

About 3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 5011979) has the molecular formula C19H17FN6 and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID5011979
Molecular FormulaC19H17FN6
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC Name3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(NCc2ccc(F)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C19H17FN6/c1-13-22-18(21-11-14-7-9-16(20)10-8-14)17-19(23-13)26(25-24-17)12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,21,22,23)
InChIKeyHGWOFDZTXSTJSQ-UHFFFAOYSA-N
XLogP3.33
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine
CID 43817718
3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 6487722
N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3224384
N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
CID 10758894
N-cyclopropyl-5-methyl-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 95833511
(2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol
CID 7442752
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
CID 3227829
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104
3-benzyl-N-(furan-2-ylmethyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
CID 43816131
3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
CID 3230950
3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3231161

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 5011979) is 3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine is Cc1nc(NCc2ccc(F)cc2)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is HGWOFDZTXSTJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6/c1-13-22-18(21-11-14-7-9-16(20)10-8-14)17-19(23-13)26(25-24-17)12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,21,22,23).
What are the key properties of 3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 348.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 5011979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).