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

C17H22N4O2 — CID 120509892

IUPAC4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(CNC2CCC(C(=O)O)CC2)ccc1-n1cncn1
InChIInChI=1S/C17H22N4O2/c1-12-8-13(2-7-16(12)21-11-18-10-20-21)9-19-15-5-3-14(4-6-15)17(22)23/h2,7-8,10-11,14-15,19H,3-6,9H2,1H3,(H,22,23)
InChIKeyDIMZUSHQZPOGAR-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.31
Rot. Bonds5

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

4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509892) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509892
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(CNC2CCC(C(=O)O)CC2)ccc1-n1cncn1
InChIInChI=1S/C17H22N4O2/c1-12-8-13(2-7-16(12)21-11-18-10-20-21)9-19-15-5-3-14(4-6-15)17(22)23/h2,7-8,10-11,14-15,19H,3-6,9H2,1H3,(H,22,23)
InChIKeyDIMZUSHQZPOGAR-UHFFFAOYSA-N
XLogP2.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid (CID 120509892) is 4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid is Cc1cc(CNC2CCC(C(=O)O)CC2)ccc1-n1cncn1.
What is the InChIKey of 4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DIMZUSHQZPOGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-8-13(2-7-16(12)21-11-18-10-20-21)9-19-15-5-3-14(4-6-15)17(22)23/h2,7-8,10-11,14-15,19H,3-6,9H2,1H3,(H,22,23).
What are the key properties of 4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).