3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

C18H22N6O3 — CID 135473401

IUPAC3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCOCCCNC(=O)c1nc2c(nnn2Cc2cc(C)ccc2C)c(=O)[nH]1
InChIInChI=1S/C18H22N6O3/c1-11-5-6-12(2)13(9-11)10-24-16-14(22-23-24)17(25)21-15(20-16)18(26)19-7-4-8-27-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,26)(H,20,21,25)
InChIKeyGOTJMTYZVIUOPI-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.95
Rot. Bonds7

About 3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135473401) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135473401
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCOCCCNC(=O)c1nc2c(nnn2Cc2cc(C)ccc2C)c(=O)[nH]1
InChIInChI=1S/C18H22N6O3/c1-11-5-6-12(2)13(9-11)10-24-16-14(22-23-24)17(25)21-15(20-16)18(26)19-7-4-8-27-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,26)(H,20,21,25)
InChIKeyGOTJMTYZVIUOPI-UHFFFAOYSA-N
XLogP0.95
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135473401) is 3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is COCCCNC(=O)c1nc2c(nnn2Cc2cc(C)ccc2C)c(=O)[nH]1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is GOTJMTYZVIUOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-11-5-6-12(2)13(9-11)10-24-16-14(22-23-24)17(25)21-15(20-16)18(26)19-7-4-8-27-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,26)(H,20,21,25).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135473401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).