3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

C16H16N6O2 — CID 135495872

IUPAC3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESC/C=C/NC(=O)c1nc2c(nnn2Cc2ccc(C)cc2)c(=O)[nH]1
InChIInChI=1S/C16H16N6O2/c1-3-8-17-16(24)13-18-14-12(15(23)19-13)20-21-22(14)9-11-6-4-10(2)5-7-11/h3-8H,9H2,1-2H3,(H,17,24)(H,18,19,23)/b8-3+
InChIKeyBQDFJYVLGSHYFO-FPYGCLRLSA-N
MW324.34 g/mol
LogP1.13
Rot. Bonds4

About 3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135495872) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135495872
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESC/C=C/NC(=O)c1nc2c(nnn2Cc2ccc(C)cc2)c(=O)[nH]1
InChIInChI=1S/C16H16N6O2/c1-3-8-17-16(24)13-18-14-12(15(23)19-13)20-21-22(14)9-11-6-4-10(2)5-7-11/h3-8H,9H2,1-2H3,(H,17,24)(H,18,19,23)/b8-3+
InChIKeyBQDFJYVLGSHYFO-FPYGCLRLSA-N
XLogP1.13
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135495872) is 3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is C/C=C/NC(=O)c1nc2c(nnn2Cc2ccc(C)cc2)c(=O)[nH]1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is BQDFJYVLGSHYFO-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-3-8-17-16(24)13-18-14-12(15(23)19-13)20-21-22(14)9-11-6-4-10(2)5-7-11/h3-8H,9H2,1-2H3,(H,17,24)(H,18,19,23)/b8-3+.
What are the key properties of 3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-7-oxo-N-[(E)-prop-1-enyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135495872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).