2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid

C16H25N3O2 — CID 61346149

IUPAC2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(Cc2nc(C3CCCCC3)n[nH]2)CCCC1
InChIInChI=1S/C16H25N3O2/c20-14(21)11-16(8-4-5-9-16)10-13-17-15(19-18-13)12-6-2-1-3-7-12/h12H,1-11H2,(H,20,21)(H,17,18,19)
InChIKeyCAGZUQYYIZLKGR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.43
Rot. Bonds5

About 2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid

2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid (PubChem CID 61346149) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid
PubChem CID61346149
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(Cc2nc(C3CCCCC3)n[nH]2)CCCC1
InChIInChI=1S/C16H25N3O2/c20-14(21)11-16(8-4-5-9-16)10-13-17-15(19-18-13)12-6-2-1-3-7-12/h12H,1-11H2,(H,20,21)(H,17,18,19)
InChIKeyCAGZUQYYIZLKGR-UHFFFAOYSA-N
XLogP3.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid (CID 61346149) is 2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid is O=C(O)CC1(Cc2nc(C3CCCCC3)n[nH]2)CCCC1.
What is the InChIKey of 2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid?
The InChIKey is CAGZUQYYIZLKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c20-14(21)11-16(8-4-5-9-16)10-13-17-15(19-18-13)12-6-2-1-3-7-12/h12H,1-11H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid?
2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid has a molecular weight of 291.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentyl]acetic acid is sourced from PubChem (CID 61346149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).