2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid

C13H21N5O3 — CID 115458494

IUPAC2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NC2CCCCCC2)nn1
InChIInChI=1S/C13H21N5O3/c19-12(20)9-18-8-11(16-17-18)7-14-13(21)15-10-5-3-1-2-4-6-10/h8,10H,1-7,9H2,(H,19,20)(H2,14,15,21)
InChIKeyIKODMEPMAXVRKK-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.88
Rot. Bonds5

About 2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 115458494) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
PubChem CID115458494
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NC2CCCCCC2)nn1
InChIInChI=1S/C13H21N5O3/c19-12(20)9-18-8-11(16-17-18)7-14-13(21)15-10-5-3-1-2-4-6-10/h8,10H,1-7,9H2,(H,19,20)(H2,14,15,21)
InChIKeyIKODMEPMAXVRKK-UHFFFAOYSA-N
XLogP0.88
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid (CID 115458494) is 2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)NC2CCCCCC2)nn1.
What is the InChIKey of 2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is IKODMEPMAXVRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c19-12(20)9-18-8-11(16-17-18)7-14-13(21)15-10-5-3-1-2-4-6-10/h8,10H,1-7,9H2,(H,19,20)(H2,14,15,21).
What are the key properties of 2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).