N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide

C15H16N6OS — CID 43955116

IUPACN-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2ncnc3c2nnn3C)cc1
InChIInChI=1S/C15H16N6OS/c1-10-3-5-11(6-4-10)7-16-12(22)8-23-15-13-14(17-9-18-15)21(2)20-19-13/h3-6,9H,7-8H2,1-2H3,(H,16,22)
InChIKeyKPRSQLOJSZYYNK-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.48
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide

N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (PubChem CID 43955116) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
PubChem CID43955116
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC NameN-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2ncnc3c2nnn3C)cc1
InChIInChI=1S/C15H16N6OS/c1-10-3-5-11(6-4-10)7-16-12(22)8-23-15-13-14(17-9-18-15)21(2)20-19-13/h3-6,9H,7-8H2,1-2H3,(H,16,22)
InChIKeyKPRSQLOJSZYYNK-UHFFFAOYSA-N
XLogP1.48
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955111
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832730
N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955079
N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554449
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7118771
2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43955094
N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027606
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 18554464
N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955090
N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027597
N-(2-phenylethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163346
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118896

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (CID 43955116) is N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is Cc1ccc(CNC(=O)CSc2ncnc3c2nnn3C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The InChIKey is KPRSQLOJSZYYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-10-3-5-11(6-4-10)7-16-12(22)8-23-15-13-14(17-9-18-15)21(2)20-19-13/h3-6,9H,7-8H2,1-2H3,(H,16,22).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide has a molecular weight of 328.40 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is sourced from PubChem (CID 43955116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).