1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C13H21N5O3 — CID 115460265

IUPAC1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESNCc1cn(CC(=O)NCC2(C(=O)O)CCCCC2)nn1
InChIInChI=1S/C13H21N5O3/c14-6-10-7-18(17-16-10)8-11(19)15-9-13(12(20)21)4-2-1-3-5-13/h7H,1-6,8-9,14H2,(H,15,19)(H,20,21)
InChIKeyLFYJKMBYASVTAF-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.11
Rot. Bonds6

About 1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115460265) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115460265
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESNCc1cn(CC(=O)NCC2(C(=O)O)CCCCC2)nn1
InChIInChI=1S/C13H21N5O3/c14-6-10-7-18(17-16-10)8-11(19)15-9-13(12(20)21)4-2-1-3-5-13/h7H,1-6,8-9,14H2,(H,15,19)(H,20,21)
InChIKeyLFYJKMBYASVTAF-UHFFFAOYSA-N
XLogP-0.11
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
CID 115459995
2-[4-(aminomethyl)triazol-1-yl]-N-(1-methylcyclohexyl)acetamide
CID 115459722
1-[[[2-(triazol-1-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 113309078
1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544470
2-[4-[[[1-(aminomethyl)cyclopentanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458126
2-[4-(aminomethyl)triazol-1-yl]-N-(3-methylbut-2-enyl)acetamide
CID 106186838
2-[4-(aminomethyl)triazol-1-yl]-N-cyclooctylacetamide
CID 115458881
2-[4-(aminomethyl)triazol-1-yl]-N-cycloheptylacetamide
CID 55029706
2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-dimethylpropyl)acetamide
CID 115459566
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N-cyclopropylacetamide
CID 115458990
2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458075
2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclopenten-1-yl)ethyl]acetamide
CID 114154047

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 115460265) is 1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid is NCc1cn(CC(=O)NCC2(C(=O)O)CCCCC2)nn1.
What is the InChIKey of 1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LFYJKMBYASVTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c14-6-10-7-18(17-16-10)8-11(19)15-9-13(12(20)21)4-2-1-3-5-13/h7H,1-6,8-9,14H2,(H,15,19)(H,20,21).
What are the key properties of 1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115460265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).