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

C12H19N5O3 — CID 115458075

IUPAC2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESNC1(C(=O)NCc2cn(CC(=O)O)nn2)CCCCC1
InChIInChI=1S/C12H19N5O3/c13-12(4-2-1-3-5-12)11(20)14-6-9-7-17(16-15-9)8-10(18)19/h7H,1-6,8,13H2,(H,14,20)(H,18,19)
InChIKeyXAPCIXZNAWQFFH-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.36
Rot. Bonds5

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

2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458075) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115458075
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESNC1(C(=O)NCc2cn(CC(=O)O)nn2)CCCCC1
InChIInChI=1S/C12H19N5O3/c13-12(4-2-1-3-5-12)11(20)14-6-9-7-17(16-15-9)8-10(18)19/h7H,1-6,8,13H2,(H,14,20)(H,18,19)
InChIKeyXAPCIXZNAWQFFH-UHFFFAOYSA-N
XLogP-0.36
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[[1-(aminomethyl)cyclopentanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458126
2-[4-[[(3-aminooxolane-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458213
2-[4-[[[2-(1-aminocyclobutyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458127
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698334
2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698173
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698552
2-[4-[[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698426
2-[4-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698564
2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 106216398
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid (CID 115458075) is 2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid is NC1(C(=O)NCc2cn(CC(=O)O)nn2)CCCCC1.
What is the InChIKey of 2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is XAPCIXZNAWQFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c13-12(4-2-1-3-5-12)11(20)14-6-9-7-17(16-15-9)8-10(18)19/h7H,1-6,8,13H2,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 281.32 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).