3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid

C15H18N4O4S2 — CID 56876667

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCc1nc(C)n(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCSCC3)c2)n1
InChIInChI=1S/C15H18N4O4S2/c1-10-16-11(2)19(17-10)13-7-12(15(20)21)8-14(9-13)25(22,23)18-3-5-24-6-4-18/h7-9H,3-6H2,1-2H3,(H,20,21)
InChIKeyMXTYUQCWVPYBCP-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.32
Rot. Bonds4

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 56876667) has the molecular formula C15H18N4O4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID56876667
Molecular FormulaC15H18N4O4S2
Molecular Weight382.47 g/mol
Exact Mass382.08
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCc1nc(C)n(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCSCC3)c2)n1
InChIInChI=1S/C15H18N4O4S2/c1-10-16-11(2)19(17-10)13-7-12(15(20)21)8-14(9-13)25(22,23)18-3-5-24-6-4-18/h7-9H,3-6H2,1-2H3,(H,20,21)
InChIKeyMXTYUQCWVPYBCP-UHFFFAOYSA-N
XLogP1.32
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid 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

3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid
CID 56880589
3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56868736
3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56901617
3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 56879277
3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56861096
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid
CID 56877072
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126322
3-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56873030
N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119629959
(2-fluoro-3-methyl-5-thiomorpholin-4-ylsulfonylphenyl)methanol
CID 81435732

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid (CID 56876667) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid is Cc1nc(C)n(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCSCC3)c2)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is MXTYUQCWVPYBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S2/c1-10-16-11(2)19(17-10)13-7-12(15(20)21)8-14(9-13)25(22,23)18-3-5-24-6-4-18/h7-9H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 382.47 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 56876667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).