5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid

C12H10ClN3O4S — CID 155550693

IUPAC5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
SMILESCOc1nc(OC)nc(Sc2ccc(Cl)cc2C(=O)O)n1
InChIInChI=1S/C12H10ClN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(13)5-7(8)9(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyNMZGVQBNIPNIIB-UHFFFAOYSA-N
MW327.75 g/mol
LogP2.39
Rot. Bonds5

About 5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid

5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid (PubChem CID 155550693) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is 5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
PubChem CID155550693
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC Name5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
SMILESCOc1nc(OC)nc(Sc2ccc(Cl)cc2C(=O)O)n1
InChIInChI=1S/C12H10ClN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(13)5-7(8)9(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyNMZGVQBNIPNIIB-UHFFFAOYSA-N
XLogP2.39
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid (CID 155550693) is 5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid is COc1nc(OC)nc(Sc2ccc(Cl)cc2C(=O)O)n1.
What is the InChIKey of 5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The InChIKey is NMZGVQBNIPNIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(13)5-7(8)9(17)18/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid has a molecular weight of 327.75 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 155550693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).