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

C16H18N4O4S — CID 135634678

IUPAC3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCCc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18N4O4S/c1-2-10-3-5-11(6-4-10)17-13(21)9-25-16-18-15(24)12(19-20-16)7-8-14(22)23/h3-6H,2,7-9H2,1H3,(H,17,21)(H,22,23)(H,18,20,24)
InChIKeyCVVRXZCFZQZZPW-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.48
Rot. Bonds8

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

3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135634678) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135634678
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCCc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18N4O4S/c1-2-10-3-5-11(6-4-10)17-13(21)9-25-16-18-15(24)12(19-20-16)7-8-14(22)23/h3-6H,2,7-9H2,1H3,(H,17,21)(H,22,23)(H,18,20,24)
InChIKeyCVVRXZCFZQZZPW-UHFFFAOYSA-N
XLogP1.48
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135634678) is 3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is CCc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is CVVRXZCFZQZZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-2-10-3-5-11(6-4-10)17-13(21)9-25-16-18-15(24)12(19-20-16)7-8-14(22)23/h3-6H,2,7-9H2,1H3,(H,17,21)(H,22,23)(H,18,20,24).
What are the key properties of 3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 362.41 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135634678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).