1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid

C11H17N3O2S — CID 60874382

IUPAC1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSC2CCCCC2)nn1
InChIInChI=1S/C11H17N3O2S/c15-11(16)10-8-14(13-12-10)6-7-17-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,15,16)
InChIKeyHCOFLTLPNBCHNK-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.04
Rot. Bonds5

About 1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid

1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid (PubChem CID 60874382) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid
PubChem CID60874382
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSC2CCCCC2)nn1
InChIInChI=1S/C11H17N3O2S/c15-11(16)10-8-14(13-12-10)6-7-17-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,15,16)
InChIKeyHCOFLTLPNBCHNK-UHFFFAOYSA-N
XLogP2.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid (CID 60874382) is 1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid is O=C(O)c1cn(CCSC2CCCCC2)nn1.
What is the InChIKey of 1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid?
The InChIKey is HCOFLTLPNBCHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c15-11(16)10-8-14(13-12-10)6-7-17-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,15,16).
What are the key properties of 1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid?
1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylsulfanylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 60874382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).