N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

C17H20N6O2 — CID 135477782

IUPACN-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c(C(=O)NC(C)(C)C)nc32)cc1
InChIInChI=1S/C17H20N6O2/c1-10-5-7-11(8-6-10)9-23-14-12(21-22-23)15(24)19-13(18-14)16(25)20-17(2,3)4/h5-8H,9H2,1-4H3,(H,20,25)(H,18,19,24)
InChIKeyDJWXCNKZFSNZAS-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.40
Rot. Bonds3

About N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135477782) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135477782
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC NameN-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c(C(=O)NC(C)(C)C)nc32)cc1
InChIInChI=1S/C17H20N6O2/c1-10-5-7-11(8-6-10)9-23-14-12(21-22-23)15(24)19-13(18-14)16(25)20-17(2,3)4/h5-8H,9H2,1-4H3,(H,20,25)(H,18,19,24)
InChIKeyDJWXCNKZFSNZAS-UHFFFAOYSA-N
XLogP1.40
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135719550
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
3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135459629
5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624167
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399029
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477569
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417760
5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137082066
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752
3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413815
N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135417769
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477694

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135477782) is N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is Cc1ccc(Cn2nnc3c(=O)[nH]c(C(=O)NC(C)(C)C)nc32)cc1.
What is the InChIKey of N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is DJWXCNKZFSNZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-10-5-7-11(8-6-10)9-23-14-12(21-22-23)15(24)19-13(18-14)16(25)20-17(2,3)4/h5-8H,9H2,1-4H3,(H,20,25)(H,18,19,24).
What are the key properties of N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135477782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).