1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid

C16H20N4O3S — CID 166258863

IUPAC1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid
SMILESCc1ccc(CC(=O)N[C@@H]2CCCC[C@@H]2n2cc(C(=O)O)nn2)s1
InChIInChI=1S/C16H20N4O3S/c1-10-6-7-11(24-10)8-15(21)17-12-4-2-3-5-14(12)20-9-13(16(22)23)18-19-20/h6-7,9,12,14H,2-5,8H2,1H3,(H,17,21)(H,22,23)/t12-,14+/m1/s1
InChIKeyUXRGYOCEIZOHQB-OCCSQVGLSA-N
MW348.43 g/mol
LogP2.19
Rot. Bonds5

About 1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid

1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid (PubChem CID 166258863) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid
PubChem CID166258863
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid
SMILESCc1ccc(CC(=O)N[C@@H]2CCCC[C@@H]2n2cc(C(=O)O)nn2)s1
InChIInChI=1S/C16H20N4O3S/c1-10-6-7-11(24-10)8-15(21)17-12-4-2-3-5-14(12)20-9-13(16(22)23)18-19-20/h6-7,9,12,14H,2-5,8H2,1H3,(H,17,21)(H,22,23)/t12-,14+/m1/s1
InChIKeyUXRGYOCEIZOHQB-OCCSQVGLSA-N
XLogP2.19
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid (CID 166258863) is 1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid is Cc1ccc(CC(=O)N[C@@H]2CCCC[C@@H]2n2cc(C(=O)O)nn2)s1.
What is the InChIKey of 1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid?
The InChIKey is UXRGYOCEIZOHQB-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10-6-7-11(24-10)8-15(21)17-12-4-2-3-5-14(12)20-9-13(16(22)23)18-19-20/h6-7,9,12,14H,2-5,8H2,1H3,(H,17,21)(H,22,23)/t12-,14+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid?
1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid has a molecular weight of 348.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid is sourced from PubChem (CID 166258863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).