1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid

C17H18ClN3O4 — CID 20538652

IUPAC1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)C(Oc2ccc(Cl)cc2)n2cncn2)CCCCC1
InChIInChI=1S/C17H18ClN3O4/c18-12-4-6-13(7-5-12)25-15(21-11-19-10-20-21)14(22)17(16(23)24)8-2-1-3-9-17/h4-7,10-11,15H,1-3,8-9H2,(H,23,24)
InChIKeyPXUCHBNAZAEGLQ-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.11
Rot. Bonds6

About 1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid

1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid (PubChem CID 20538652) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid
PubChem CID20538652
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)C(Oc2ccc(Cl)cc2)n2cncn2)CCCCC1
InChIInChI=1S/C17H18ClN3O4/c18-12-4-6-13(7-5-12)25-15(21-11-19-10-20-21)14(22)17(16(23)24)8-2-1-3-9-17/h4-7,10-11,15H,1-3,8-9H2,(H,23,24)
InChIKeyPXUCHBNAZAEGLQ-UHFFFAOYSA-N
XLogP3.11
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615
N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide
CID 6990195
1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987
1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13322931
1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 15574968
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 67920676
[9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate
CID 70590276
4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione
CID 23625915
copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
CID 139204318
2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 70595886
3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol
CID 13116852

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid (CID 20538652) is 1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid is O=C(O)C1(C(=O)C(Oc2ccc(Cl)cc2)n2cncn2)CCCCC1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid?
The InChIKey is PXUCHBNAZAEGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c18-12-4-6-13(7-5-12)25-15(21-11-19-10-20-21)14(22)17(16(23)24)8-2-1-3-9-17/h4-7,10-11,15H,1-3,8-9H2,(H,23,24).
What are the key properties of 1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid?
1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid has a molecular weight of 363.80 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20538652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).