N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

C20H17FN6O3S — CID 18554513

IUPACN-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2nnn3-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H17FN6O3S/c1-29-15-8-5-13(9-16(15)30-2)24-17(28)10-31-20-18-19(22-11-23-20)27(26-25-18)14-6-3-12(21)4-7-14/h3-9,11H,10H2,1-2H3,(H,24,28)
InChIKeySJZQNTPCMBNSFO-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.10
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 18554513) has the molecular formula C20H17FN6O3S and a molecular weight of 440.46 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID18554513
Molecular FormulaC20H17FN6O3S
Molecular Weight440.46 g/mol
Exact Mass440.11
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2nnn3-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H17FN6O3S/c1-29-15-8-5-13(9-16(15)30-2)24-17(28)10-31-20-18-19(22-11-23-20)27(26-25-18)14-6-3-12(21)4-7-14/h3-9,11H,10H2,1-2H3,(H,24,28)
InChIKeySJZQNTPCMBNSFO-UHFFFAOYSA-N
XLogP3.10
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554522
N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554486
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118932
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
CID 7118976
N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832321
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 42248775
N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955079
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16806754
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554557
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18554514
N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028059
N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163340

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 18554513) is N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is COc1ccc(NC(=O)CSc2ncnc3c2nnn3-c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is SJZQNTPCMBNSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3S/c1-29-15-8-5-13(9-16(15)30-2)24-17(28)10-31-20-18-19(22-11-23-20)27(26-25-18)14-6-3-12(21)4-7-14/h3-9,11H,10H2,1-2H3,(H,24,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 440.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 18554513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).