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

C12H12N6O2S — CID 43955111

IUPACN-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESCn1nnc2c(SCC(=O)NCc3ccco3)ncnc21
InChIInChI=1S/C12H12N6O2S/c1-18-11-10(16-17-18)12(15-7-14-11)21-6-9(19)13-5-8-3-2-4-20-8/h2-4,7H,5-6H2,1H3,(H,13,19)
InChIKeyRBEPCUYELAQABO-UHFFFAOYSA-N
MW304.33 g/mol
LogP0.76
Rot. Bonds5

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

N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (PubChem CID 43955111) has the molecular formula C12H12N6O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
PubChem CID43955111
Molecular FormulaC12H12N6O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC NameN-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESCn1nnc2c(SCC(=O)NCc3ccco3)ncnc21
InChIInChI=1S/C12H12N6O2S/c1-18-11-10(16-17-18)12(15-7-14-11)21-6-9(19)13-5-8-3-2-4-20-8/h2-4,7H,5-6H2,1H3,(H,13,19)
InChIKeyRBEPCUYELAQABO-UHFFFAOYSA-N
XLogP0.76
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955116
N-(furan-2-ylmethyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 4963019
N-(furan-2-ylmethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 3701880
N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955079
2-[(3-amino-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 43300547
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
N-(furan-2-ylmethyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 4218299
N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955090
N-(furan-2-ylmethyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide
CID 5130790
N-(furan-2-ylmethyl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 3682802
N-(furan-2-ylmethyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082694
N-(furan-2-ylmethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 31182177

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (CID 43955111) is N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is Cn1nnc2c(SCC(=O)NCc3ccco3)ncnc21.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The InChIKey is RBEPCUYELAQABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2S/c1-18-11-10(16-17-18)12(15-7-14-11)21-6-9(19)13-5-8-3-2-4-20-8/h2-4,7H,5-6H2,1H3,(H,13,19).
What are the key properties of N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide has a molecular weight of 304.33 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is sourced from PubChem (CID 43955111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).