3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

C16H17ClN4O5S — CID 135465127

IUPAC3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C16H17ClN4O5S/c1-8-5-11(12(26-2)6-9(8)17)18-13(22)7-27-16-19-15(25)10(20-21-16)3-4-14(23)24/h5-6H,3-4,7H2,1-2H3,(H,18,22)(H,23,24)(H,19,21,25)
InChIKeyFGWCPNXKBJISBY-UHFFFAOYSA-N
MW412.86 g/mol
LogP1.88
Rot. Bonds8

About 3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135465127) has the molecular formula C16H17ClN4O5S and a molecular weight of 412.86 g/mol. Its IUPAC name is 3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135465127
Molecular FormulaC16H17ClN4O5S
Molecular Weight412.86 g/mol
Exact Mass412.06
IUPAC Name3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C16H17ClN4O5S/c1-8-5-11(12(26-2)6-9(8)17)18-13(22)7-27-16-19-15(25)10(20-21-16)3-4-14(23)24/h5-6H,3-4,7H2,1-2H3,(H,18,22)(H,23,24)(H,19,21,25)
InChIKeyFGWCPNXKBJISBY-UHFFFAOYSA-N
XLogP1.88
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135465127) is 3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is FGWCPNXKBJISBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O5S/c1-8-5-11(12(26-2)6-9(8)17)18-13(22)7-27-16-19-15(25)10(20-21-16)3-4-14(23)24/h5-6H,3-4,7H2,1-2H3,(H,18,22)(H,23,24)(H,19,21,25).
What are the key properties of 3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 412.86 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135465127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).