1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid

C16H25N3O2 — CID 62723063

IUPAC1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCn1nc(C2CCCCC2)nc1CC1(C(=O)O)CCCC1
InChIInChI=1S/C16H25N3O2/c1-19-13(11-16(15(20)21)9-5-6-10-16)17-14(18-19)12-7-3-2-4-8-12/h12H,2-11H2,1H3,(H,20,21)
InChIKeyJNSIGQIFYCBCQR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.05
Rot. Bonds4

About 1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid

1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 62723063) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID62723063
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCn1nc(C2CCCCC2)nc1CC1(C(=O)O)CCCC1
InChIInChI=1S/C16H25N3O2/c1-19-13(11-16(15(20)21)9-5-6-10-16)17-14(18-19)12-7-3-2-4-8-12/h12H,2-11H2,1H3,(H,20,21)
InChIKeyJNSIGQIFYCBCQR-UHFFFAOYSA-N
XLogP3.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 62723063) is 1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid is Cn1nc(C2CCCCC2)nc1CC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is JNSIGQIFYCBCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-19-13(11-16(15(20)21)9-5-6-10-16)17-14(18-19)12-7-3-2-4-8-12/h12H,2-11H2,1H3,(H,20,21).
What are the key properties of 1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 62723063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).