3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine

C17H16FN7 — CID 5017475

IUPAC3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine
SMILESCC(C)c1nc(-n2ccnc2)c2nnn(Cc3ccccc3F)c2n1
InChIInChI=1S/C17H16FN7/c1-11(2)15-20-16(24-8-7-19-10-24)14-17(21-15)25(23-22-14)9-12-5-3-4-6-13(12)18/h3-8,10-11H,9H2,1-2H3
InChIKeyHTPDQQDZQKUQST-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.72
Rot. Bonds4

About 3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine

3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine (PubChem CID 5017475) has the molecular formula C17H16FN7 and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine
PubChem CID5017475
Molecular FormulaC17H16FN7
Molecular Weight337.36 g/mol
Exact Mass337.15
IUPAC Name3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine
SMILESCC(C)c1nc(-n2ccnc2)c2nnn(Cc3ccccc3F)c2n1
InChIInChI=1S/C17H16FN7/c1-11(2)15-20-16(24-8-7-19-10-24)14-17(21-15)25(23-22-14)9-12-5-3-4-6-13(12)18/h3-8,10-11H,9H2,1-2H3
InChIKeyHTPDQQDZQKUQST-UHFFFAOYSA-N
XLogP2.72
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine (CID 5017475) is 3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine is CC(C)c1nc(-n2ccnc2)c2nnn(Cc3ccccc3F)c2n1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine?
The InChIKey is HTPDQQDZQKUQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7/c1-11(2)15-20-16(24-8-7-19-10-24)14-17(21-15)25(23-22-14)9-12-5-3-4-6-13(12)18/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine?
3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine has a molecular weight of 337.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 5017475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).