(4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone

C19H14BrN5O — CID 10549409

IUPAC(4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone
SMILESCCc1nc(C(=O)c2ccc(Br)cc2)c2nnn(-c3ccccc3)c2n1
InChIInChI=1S/C19H14BrN5O/c1-2-15-21-16(18(26)12-8-10-13(20)11-9-12)17-19(22-15)25(24-23-17)14-6-4-3-5-7-14/h3-11H,2H2,1H3
InChIKeyPJZFMEJNXORNPK-UHFFFAOYSA-N
MW408.26 g/mol
LogP3.77
Rot. Bonds4

About (4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone

(4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone (PubChem CID 10549409) has the molecular formula C19H14BrN5O and a molecular weight of 408.26 g/mol. Its IUPAC name is (4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone
PubChem CID10549409
Molecular FormulaC19H14BrN5O
Molecular Weight408.26 g/mol
Exact Mass407.04
IUPAC Name(4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone
SMILESCCc1nc(C(=O)c2ccc(Br)cc2)c2nnn(-c3ccccc3)c2n1
InChIInChI=1S/C19H14BrN5O/c1-2-15-21-16(18(26)12-8-10-13(20)11-9-12)17-19(22-15)25(24-23-17)14-6-4-3-5-7-14/h3-11H,2H2,1H3
InChIKeyPJZFMEJNXORNPK-UHFFFAOYSA-N
XLogP3.77
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone?
The IUPAC name of (4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone (CID 10549409) is (4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone is CCc1nc(C(=O)c2ccc(Br)cc2)c2nnn(-c3ccccc3)c2n1.
What is the InChIKey of (4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone?
The InChIKey is PJZFMEJNXORNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O/c1-2-15-21-16(18(26)12-8-10-13(20)11-9-12)17-19(22-15)25(24-23-17)14-6-4-3-5-7-14/h3-11H,2H2,1H3.
What are the key properties of (4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone?
(4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone has a molecular weight of 408.26 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(5-ethyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)methanone is sourced from PubChem (CID 10549409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).