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

C13H12ClN3O3S — CID 62859648

IUPAC2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid
SMILESCOc1nc(Cl)nc(SC(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C13H12ClN3O3S/c1-20-12-15-11(14)16-13(17-12)21-9(10(18)19)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,18,19)
InChIKeyGPDBRBFIMXCWHW-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.32
Rot. Bonds6

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

2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid (PubChem CID 62859648) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid
PubChem CID62859648
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid
SMILESCOc1nc(Cl)nc(SC(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C13H12ClN3O3S/c1-20-12-15-11(14)16-13(17-12)21-9(10(18)19)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,18,19)
InChIKeyGPDBRBFIMXCWHW-UHFFFAOYSA-N
XLogP2.32
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid
CID 113432101
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol
CID 66138340
2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 114835509
2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 105366565
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012
3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid
CID 61252592
3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid
CID 61239968
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62253887
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid (CID 62859648) is 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid is COc1nc(Cl)nc(SC(Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid?
The InChIKey is GPDBRBFIMXCWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-20-12-15-11(14)16-13(17-12)21-9(10(18)19)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,18,19).
What are the key properties of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid?
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid has a molecular weight of 325.78 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 62859648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).