(3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid

C16H17ClN4O4 — CID 125151688

IUPAC(3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
SMILESCCc1nc(C(=O)N2CCOC[C@H]2C(=O)O)nn1-c1ccccc1Cl
InChIInChI=1S/C16H17ClN4O4/c1-2-13-18-14(19-21(13)11-6-4-3-5-10(11)17)15(22)20-7-8-25-9-12(20)16(23)24/h3-6,12H,2,7-9H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyKQIWWXYNOXHJBA-LBPRGKRZSA-N
MW364.79 g/mol
LogP1.41
Rot. Bonds4

About (3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid

(3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid (PubChem CID 125151688) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is (3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
PubChem CID125151688
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Name(3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
SMILESCCc1nc(C(=O)N2CCOC[C@H]2C(=O)O)nn1-c1ccccc1Cl
InChIInChI=1S/C16H17ClN4O4/c1-2-13-18-14(19-21(13)11-6-4-3-5-10(11)17)15(22)20-7-8-25-9-12(20)16(23)24/h3-6,12H,2,7-9H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyKQIWWXYNOXHJBA-LBPRGKRZSA-N
XLogP1.41
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid (CID 125151688) is (3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid is CCc1nc(C(=O)N2CCOC[C@H]2C(=O)O)nn1-c1ccccc1Cl.
What is the InChIKey of (3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is KQIWWXYNOXHJBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-2-13-18-14(19-21(13)11-6-4-3-5-10(11)17)15(22)20-7-8-25-9-12(20)16(23)24/h3-6,12H,2,7-9H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid?
(3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 364.79 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125151688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).