3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine

C18H14N6O3S — CID 7163556

IUPAC3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
SMILESCOc1cccc(-n2nnc3c(SCc4cccc([N+](=O)[O-])c4)ncnc32)c1
InChIInChI=1S/C18H14N6O3S/c1-27-15-7-3-5-13(9-15)23-17-16(21-22-23)18(20-11-19-17)28-10-12-4-2-6-14(8-12)24(25)26/h2-9,11H,10H2,1H3
InChIKeyKAHGLXBLTDEQSN-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.42
Rot. Bonds6

About 3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine

3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine (PubChem CID 7163556) has the molecular formula C18H14N6O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
PubChem CID7163556
Molecular FormulaC18H14N6O3S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC Name3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
SMILESCOc1cccc(-n2nnc3c(SCc4cccc([N+](=O)[O-])c4)ncnc32)c1
InChIInChI=1S/C18H14N6O3S/c1-27-15-7-3-5-13(9-15)23-17-16(21-22-23)18(20-11-19-17)28-10-12-4-2-6-14(8-12)24(25)26/h2-9,11H,10H2,1H3
InChIKeyKAHGLXBLTDEQSN-UHFFFAOYSA-N
XLogP3.42
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
CID 7163541
3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 43955309
3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 7118950
methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 43955276
N-(2-ethoxyphenyl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028048
N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028059
3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7475967
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 16804359
3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159581
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine
CID 34244500
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
CID 46888765

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine (CID 7163556) is 3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine is COc1cccc(-n2nnc3c(SCc4cccc([N+](=O)[O-])c4)ncnc32)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The InChIKey is KAHGLXBLTDEQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3S/c1-27-15-7-3-5-13(9-15)23-17-16(21-22-23)18(20-11-19-17)28-10-12-4-2-6-14(8-12)24(25)26/h2-9,11H,10H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine has a molecular weight of 394.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 7163556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).