5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one

C20H19N5O2 — CID 91050864

IUPAC5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Oc2nc3c(nnn3-c3ccccc3)c(=O)n2C(C)C)cc1
InChIInChI=1S/C20H19N5O2/c1-13(2)24-19(26)17-18(25(23-22-17)15-7-5-4-6-8-15)21-20(24)27-16-11-9-14(3)10-12-16/h4-13H,1-3H3
InChIKeyNFSJHZNJYIOZSK-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.66
Rot. Bonds4

About 5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one

5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 91050864) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one
PubChem CID91050864
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Oc2nc3c(nnn3-c3ccccc3)c(=O)n2C(C)C)cc1
InChIInChI=1S/C20H19N5O2/c1-13(2)24-19(26)17-18(25(23-22-17)15-7-5-4-6-8-15)21-20(24)27-16-11-9-14(3)10-12-16/h4-13H,1-3H3
InChIKeyNFSJHZNJYIOZSK-UHFFFAOYSA-N
XLogP3.66
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethoxy-6-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 102154310
12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 164576832
6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 71870144
5-chloro-7-methyl-3-phenyltriazolo[4,5-d]pyrimidine
CID 23258932
1-phenyl-5-(4-phenylphenoxy)tetrazole
CID 2477634
5-(4-methoxyphenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2275304
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
2,3-bis(4-methylphenoxy)naphthalene-1,4-dione
CID 14091253
6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780959
5-benzyl-2-(4-methylphenoxy)-3-phenylpyrimidin-4-one
CID 102458548
6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 11632614
1-[(4-methoxyphenyl)methyl]-4-phenyltetrazol-5-one
CID 16579069

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one (CID 91050864) is 5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Oc2nc3c(nnn3-c3ccccc3)c(=O)n2C(C)C)cc1.
What is the InChIKey of 5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NFSJHZNJYIOZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-13(2)24-19(26)17-18(25(23-22-17)15-7-5-4-6-8-15)21-20(24)27-16-11-9-14(3)10-12-16/h4-13H,1-3H3.
What are the key properties of 5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one?
5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 361.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenoxy)-3-phenyl-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 91050864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).