4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid

C19H25N5O3 — CID 122024393

IUPAC4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(NC(=O)NC1CCC(C(=O)O)CC1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C19H25N5O3/c1-19(2,16-12-24(23-22-16)15-6-4-3-5-7-15)21-18(27)20-14-10-8-13(9-11-14)17(25)26/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)(H2,20,21,27)
InChIKeyVIKDSPPQLJVWBE-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.44
Rot. Bonds5

About 4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122024393) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122024393
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(NC(=O)NC1CCC(C(=O)O)CC1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C19H25N5O3/c1-19(2,16-12-24(23-22-16)15-6-4-3-5-7-15)21-18(27)20-14-10-8-13(9-11-14)17(25)26/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)(H2,20,21,27)
InChIKeyVIKDSPPQLJVWBE-UHFFFAOYSA-N
XLogP2.44
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230187
2-amino-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide
CID 119345024
4-[2-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122023622
2-amino-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]pentanamide
CID 119345028
5-methyl-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119821205
4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674668
4-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 25184207
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-(1-phenyltriazol-4-yl)propan-2-yl]urea
CID 71857033
4-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229795
4-[(1,3-diphenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229120
cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674914
cis-(1S,3R)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675168

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122024393) is 4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid is CC(C)(NC(=O)NC1CCC(C(=O)O)CC1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VIKDSPPQLJVWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-19(2,16-12-24(23-22-16)15-6-4-3-5-7-15)21-18(27)20-14-10-8-13(9-11-14)17(25)26/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)(H2,20,21,27).
What are the key properties of 4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).