2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid

C15H15ClN4O3S — CID 119210433

IUPAC2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C15H15ClN4O3S/c16-11-3-1-2-4-13(11)20-8-12(17-18-20)15(23)19-5-6-24-9-10(19)7-14(21)22/h1-4,8,10H,5-7,9H2,(H,21,22)
InChIKeyLOIYRIWBHPTJHA-UHFFFAOYSA-N
MW366.83 g/mol
LogP1.95
Rot. Bonds4

About 2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210433) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is 2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210433
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC Name2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C15H15ClN4O3S/c16-11-3-1-2-4-13(11)20-8-12(17-18-20)15(23)19-5-6-24-9-10(19)7-14(21)22/h1-4,8,10H,5-7,9H2,(H,21,22)
InChIKeyLOIYRIWBHPTJHA-UHFFFAOYSA-N
XLogP1.95
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid (CID 119210433) is 2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1cn(-c2ccccc2Cl)nn1.
What is the InChIKey of 2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is LOIYRIWBHPTJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c16-11-3-1-2-4-13(11)20-8-12(17-18-20)15(23)19-5-6-24-9-10(19)7-14(21)22/h1-4,8,10H,5-7,9H2,(H,21,22).
What are the key properties of 2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 366.83 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).