3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

C17H16N8O2S — CID 135510810

IUPAC3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCCc1nnc(Cn2nnc3c(=O)[nH]c(C(=O)Nc4ccc(C)cc4)nc32)s1
InChIInChI=1S/C17H16N8O2S/c1-3-11-21-22-12(28-11)8-25-15-13(23-24-25)16(26)20-14(19-15)17(27)18-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,18,27)(H,19,20,26)
InChIKeySPODCTLZDYVYEN-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.54
Rot. Bonds5

About 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135510810) has the molecular formula C17H16N8O2S and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135510810
Molecular FormulaC17H16N8O2S
Molecular Weight396.44 g/mol
Exact Mass396.11
IUPAC Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCCc1nnc(Cn2nnc3c(=O)[nH]c(C(=O)Nc4ccc(C)cc4)nc32)s1
InChIInChI=1S/C17H16N8O2S/c1-3-11-21-22-12(28-11)8-25-15-13(23-24-25)16(26)20-14(19-15)17(27)18-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,18,27)(H,19,20,26)
InChIKeySPODCTLZDYVYEN-UHFFFAOYSA-N
XLogP1.54
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135510810) is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is CCc1nnc(Cn2nnc3c(=O)[nH]c(C(=O)Nc4ccc(C)cc4)nc32)s1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is SPODCTLZDYVYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2S/c1-3-11-21-22-12(28-11)8-25-15-13(23-24-25)16(26)20-14(19-15)17(27)18-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,18,27)(H,19,20,26).
What are the key properties of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(4-methylphenyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135510810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).