2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C24H24N8O — CID 10410991

IUPAC2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCc1nc(C)n2c(=O)n(C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H24N8O/c1-4-7-21-20(23-28-31(3)24(33)32(23)15(2)25-21)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22-26-29-30-27-22/h5-6,8-13H,4,7,14H2,1-3H3,(H,26,27,29,30)
InChIKeyCJCGCOGXWYIGGD-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.13
Rot. Bonds6

About 2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 10410991) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is 2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID10410991
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCc1nc(C)n2c(=O)n(C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H24N8O/c1-4-7-21-20(23-28-31(3)24(33)32(23)15(2)25-21)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22-26-29-30-27-22/h5-6,8-13H,4,7,14H2,1-3H3,(H,26,27,29,30)
InChIKeyCJCGCOGXWYIGGD-UHFFFAOYSA-N
XLogP3.13
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 10410991) is 2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCCc1nc(C)n2c(=O)n(C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is CJCGCOGXWYIGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c1-4-7-21-20(23-28-31(3)24(33)32(23)15(2)25-21)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22-26-29-30-27-22/h5-6,8-13H,4,7,14H2,1-3H3,(H,26,27,29,30).
What are the key properties of 2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 440.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 10410991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).