1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid

C15H19N3O2S — CID 62733214

IUPAC1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc(-c3cccs3)n[nH]2)CCCCCC1
InChIInChI=1S/C15H19N3O2S/c19-14(20)15(7-3-1-2-4-8-15)10-12-16-13(18-17-12)11-6-5-9-21-11/h5-6,9H,1-4,7-8,10H2,(H,19,20)(H,16,17,18)
InChIKeyLTJNHWJRNKNYCF-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.50
Rot. Bonds4

About 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid

1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 62733214) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID62733214
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc(-c3cccs3)n[nH]2)CCCCCC1
InChIInChI=1S/C15H19N3O2S/c19-14(20)15(7-3-1-2-4-8-15)10-12-16-13(18-17-12)11-6-5-9-21-11/h5-6,9H,1-4,7-8,10H2,(H,19,20)(H,16,17,18)
InChIKeyLTJNHWJRNKNYCF-UHFFFAOYSA-N
XLogP3.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid (CID 62733214) is 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2nc(-c3cccs3)n[nH]2)CCCCCC1.
What is the InChIKey of 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is LTJNHWJRNKNYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c19-14(20)15(7-3-1-2-4-8-15)10-12-16-13(18-17-12)11-6-5-9-21-11/h5-6,9H,1-4,7-8,10H2,(H,19,20)(H,16,17,18).
What are the key properties of 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 62733214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).