2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid

C12H19N3O2 — CID 55108725

IUPAC2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
SMILESCn1ncnc1CC1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H19N3O2/c1-15-10(13-9-14-15)7-12(8-11(16)17)5-3-2-4-6-12/h9H,2-8H2,1H3,(H,16,17)
InChIKeyFPJYRXWHJLJKMH-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.78
Rot. Bonds4

About 2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid

2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid (PubChem CID 55108725) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
PubChem CID55108725
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
SMILESCn1ncnc1CC1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H19N3O2/c1-15-10(13-9-14-15)7-12(8-11(16)17)5-3-2-4-6-12/h9H,2-8H2,1H3,(H,16,17)
InChIKeyFPJYRXWHJLJKMH-UHFFFAOYSA-N
XLogP1.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid (CID 55108725) is 2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid is Cn1ncnc1CC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid?
The InChIKey is FPJYRXWHJLJKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-15-10(13-9-14-15)7-12(8-11(16)17)5-3-2-4-6-12/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid?
2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 55108725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).