3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide

C13H14N6O4S — CID 135507452

IUPAC3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(N)(=O)=O)cc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C13H14N6O4S/c1-2-5-23-9-4-3-7(24(14,21)22)6-8(9)11-15-12-10(13(20)16-11)17-19-18-12/h3-4,6H,2,5H2,1H3,(H2,14,21,22)(H2,15,16,17,18,19,20)
InChIKeyZCAKXRXTQLNGMJ-UHFFFAOYSA-N
MW350.36 g/mol
LogP0.14
Rot. Bonds5

About 3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide

3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide (PubChem CID 135507452) has the molecular formula C13H14N6O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
PubChem CID135507452
Molecular FormulaC13H14N6O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(N)(=O)=O)cc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C13H14N6O4S/c1-2-5-23-9-4-3-7(24(14,21)22)6-8(9)11-15-12-10(13(20)16-11)17-19-18-12/h3-4,6H,2,5H2,1H3,(H2,14,21,22)(H2,15,16,17,18,19,20)
InChIKeyZCAKXRXTQLNGMJ-UHFFFAOYSA-N
XLogP0.14
TPSA156.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
3-(5,7-dihydroxy-4-oxo-8-propyl-3H-quinazolin-2-yl)-4-ethoxybenzenesulfonamide
CID 137123444
3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide
CID 143550859
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829
2-(2-propoxyphenyl)-3H-pteridin-4-one
CID 135670793
5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
CID 168747349
3-(methylamino)-6-(2-propoxyphenyl)-7H-pyrimido[4,5-e][1,2,4]triazin-8-one
CID 135670774
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
CID 135771998
3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide
CID 19981359
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 135770588
ethyl 2-(2-methoxy-5-sulfamoylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 127244382

Frequently Asked Questions

What is the IUPAC name of 3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?
The IUPAC name of 3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide (CID 135507452) is 3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(N)(=O)=O)cc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?
The InChIKey is ZCAKXRXTQLNGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4S/c1-2-5-23-9-4-3-7(24(14,21)22)6-8(9)11-15-12-10(13(20)16-11)17-19-18-12/h3-4,6H,2,5H2,1H3,(H2,14,21,22)(H2,15,16,17,18,19,20).
What are the key properties of 3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?
3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide has a molecular weight of 350.36 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 135507452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).