1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid

C11H17N3O2 — CID 62696058

IUPAC1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCn1ncnc1CC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H17N3O2/c1-14-9(12-8-13-14)7-11(10(15)16)5-3-2-4-6-11/h8H,2-7H2,1H3,(H,15,16)
InChIKeyFTGWDLSAFZJGHL-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.39
Rot. Bonds3

About 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid

1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 62696058) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID62696058
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCn1ncnc1CC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H17N3O2/c1-14-9(12-8-13-14)7-11(10(15)16)5-3-2-4-6-11/h8H,2-7H2,1H3,(H,15,16)
InChIKeyFTGWDLSAFZJGHL-UHFFFAOYSA-N
XLogP1.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 62696058) is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid is Cn1ncnc1CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FTGWDLSAFZJGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-14-9(12-8-13-14)7-11(10(15)16)5-3-2-4-6-11/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 223.28 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62696058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).