methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate

C15H15N5O2S — CID 43955344

IUPACmethyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate
SMILESCCn1nnc2c(SCc3ccc(C(=O)OC)cc3)ncnc21
InChIInChI=1S/C15H15N5O2S/c1-3-20-13-12(18-19-20)14(17-9-16-13)23-8-10-4-6-11(7-5-10)15(21)22-2/h4-7,9H,3,8H2,1-2H3
InChIKeyFLGXCPAHHXDKSG-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.32
Rot. Bonds5

About methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate

methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate (PubChem CID 43955344) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate
PubChem CID43955344
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Namemethyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate
SMILESCCn1nnc2c(SCc3ccc(C(=O)OC)cc3)ncnc21
InChIInChI=1S/C15H15N5O2S/c1-3-20-13-12(18-19-20)14(17-9-16-13)23-8-10-4-6-11(7-5-10)15(21)22-2/h4-7,9H,3,8H2,1-2H3
InChIKeyFLGXCPAHHXDKSG-UHFFFAOYSA-N
XLogP2.32
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 42103959
3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 43955337
1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 18554458
N-(3-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955146
1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
CID 43955127
ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
CID 7160554
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide
CID 7160765
methyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160676
methyl 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]benzoate
CID 2614039
methyl 4-[[4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464260
3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7087497

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate (CID 43955344) is methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate is CCn1nnc2c(SCc3ccc(C(=O)OC)cc3)ncnc21.
What is the InChIKey of methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate?
The InChIKey is FLGXCPAHHXDKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-3-20-13-12(18-19-20)14(17-9-16-13)23-8-10-4-6-11(7-5-10)15(21)22-2/h4-7,9H,3,8H2,1-2H3.
What are the key properties of methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate?
methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate has a molecular weight of 329.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 43955344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).