methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate

C16H17N5O3S — CID 43955276

IUPACmethyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCCC(Sc1ncnc2c1nnn2-c1cccc(OC)c1)C(=O)OC
InChIInChI=1S/C16H17N5O3S/c1-4-12(16(22)24-3)25-15-13-14(17-9-18-15)21(20-19-13)10-6-5-7-11(8-10)23-2/h5-9,12H,4H2,1-3H3
InChIKeyOVOLETKNFLGMIV-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.26
Rot. Bonds6

About methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate

methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (PubChem CID 43955276) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
PubChem CID43955276
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Namemethyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCCC(Sc1ncnc2c1nnn2-c1cccc(OC)c1)C(=O)OC
InChIInChI=1S/C16H17N5O3S/c1-4-12(16(22)24-3)25-15-13-14(17-9-18-15)21(20-19-13)10-6-5-7-11(8-10)23-2/h5-9,12H,4H2,1-3H3
InChIKeyOVOLETKNFLGMIV-UHFFFAOYSA-N
XLogP2.26
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495
ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7119007
(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163598
N-(2-ethoxyphenyl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028048
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163426
methyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160676
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
7-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
CID 7163541
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252
N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028059
ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40504125
3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 7163556

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The IUPAC name of methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (CID 43955276) is methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The canonical SMILES for methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is CCC(Sc1ncnc2c1nnn2-c1cccc(OC)c1)C(=O)OC.
What is the InChIKey of methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The InChIKey is OVOLETKNFLGMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-4-12(16(22)24-3)25-15-13-14(17-9-18-15)21(20-19-13)10-6-5-7-11(8-10)23-2/h5-9,12H,4H2,1-3H3.
What are the key properties of methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate has a molecular weight of 359.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is sourced from PubChem (CID 43955276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).