3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline

C12H15N5O3S — CID 64575566

IUPAC3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1S(=O)(=O)N1CCn2cnnc2C1
InChIInChI=1S/C12H15N5O3S/c1-20-10-3-2-9(13)6-11(10)21(18,19)17-5-4-16-8-14-15-12(16)7-17/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyMCEWUIKZNBFSQP-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.07
Rot. Bonds3

About 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline

3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline (PubChem CID 64575566) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline
PubChem CID64575566
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1S(=O)(=O)N1CCn2cnnc2C1
InChIInChI=1S/C12H15N5O3S/c1-20-10-3-2-9(13)6-11(10)21(18,19)17-5-4-16-8-14-15-12(16)7-17/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyMCEWUIKZNBFSQP-UHFFFAOYSA-N
XLogP0.07
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 61140630
7-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 63933684
(3S,4R)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 107213240
7-(5-chloro-2-methoxyphenyl)sulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 110712742
3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline
CID 156859799
1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one
CID 62056952
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-N-methylpyridin-2-amine
CID 64575485
7-(4-bromophenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 63934102
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
CID 2052121
[5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-2-pyridinyl]hydrazine
CID 64576801
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
4-(4-amino-2-methoxyphenyl)sulfonylpiperazin-2-one
CID 43257198

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline?
The IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline (CID 64575566) is 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline.
What is the SMILES notation for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline?
The canonical SMILES for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline is COc1ccc(N)cc1S(=O)(=O)N1CCn2cnnc2C1.
What is the InChIKey of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline?
The InChIKey is MCEWUIKZNBFSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-20-10-3-2-9(13)6-11(10)21(18,19)17-5-4-16-8-14-15-12(16)7-17/h2-3,6,8H,4-5,7,13H2,1H3.
What are the key properties of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline?
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline has a molecular weight of 309.35 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline is sourced from PubChem (CID 64575566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).