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

C11H17N3O2 — CID 121439133

IUPAC2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid
SMILESCc1nncn1C1CCC(CC(=O)O)CC1
InChIInChI=1S/C11H17N3O2/c1-8-13-12-7-14(8)10-4-2-9(3-5-10)6-11(15)16/h7,9-10H,2-6H2,1H3,(H,15,16)
InChIKeyHOIGTRVQCWCDHF-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.79
Rot. Bonds3

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

2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid (PubChem CID 121439133) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid
PubChem CID121439133
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid
SMILESCc1nncn1C1CCC(CC(=O)O)CC1
InChIInChI=1S/C11H17N3O2/c1-8-13-12-7-14(8)10-4-2-9(3-5-10)6-11(15)16/h7,9-10H,2-6H2,1H3,(H,15,16)
InChIKeyHOIGTRVQCWCDHF-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid (CID 121439133) is 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid is Cc1nncn1C1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid?
The InChIKey is HOIGTRVQCWCDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8-13-12-7-14(8)10-4-2-9(3-5-10)6-11(15)16/h7,9-10H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid?
2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid has a molecular weight of 223.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 121439133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).