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

C14H23N3O2 — CID 61375892

IUPAC1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCCCn1c(C)nnc1CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H23N3O2/c1-3-9-17-11(2)15-16-12(17)10-14(13(18)19)7-5-4-6-8-14/h3-10H2,1-2H3,(H,18,19)
InChIKeyAETQHVWLMCIUDR-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.57
Rot. Bonds5

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

1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 61375892) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID61375892
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCCCn1c(C)nnc1CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H23N3O2/c1-3-9-17-11(2)15-16-12(17)10-14(13(18)19)7-5-4-6-8-14/h3-10H2,1-2H3,(H,18,19)
InChIKeyAETQHVWLMCIUDR-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Ethyl-3-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 89903923
methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
CID 121340222
2-[4-(3-Methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid
CID 121439133
2-[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
CID 55107734
2-[4-(2-Methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
CID 55107782
2-(4-Cyclopentyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55107784
2-[1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
CID 55108085
2-(4-Propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55108230
2-[1-[(4-Propyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
CID 55108277
1-[(4-Propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 55108623
1-[(4-Propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 55108624
2-(4-Cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55108625

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 61375892) is 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid is CCCn1c(C)nnc1CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AETQHVWLMCIUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-3-9-17-11(2)15-16-12(17)10-14(13(18)19)7-5-4-6-8-14/h3-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61375892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).