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

C12H19N5O3 — CID 63042310

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCn1cnnc1CNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19N5O3/c1-17-7-14-16-10(17)6-13-12(20)15-9-4-2-3-8(5-9)11(18)19/h7-9H,2-6H2,1H3,(H,18,19)(H2,13,15,20)
InChIKeyIWBAYOVHIAOONZ-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.26
Rot. Bonds4

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

3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 63042310) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID63042310
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCn1cnnc1CNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19N5O3/c1-17-7-14-16-10(17)6-13-12(20)15-9-4-2-3-8(5-9)11(18)19/h7-9H,2-6H2,1H3,(H,18,19)(H2,13,15,20)
InChIKeyIWBAYOVHIAOONZ-UHFFFAOYSA-N
XLogP0.26
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106320520
(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435
3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55147887
3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106105963
1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 62119059
3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 114957079
1-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451552
3-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 66010021
3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66249974
2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106744300
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 115584088
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 63042310) is 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is Cn1cnnc1CNC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is IWBAYOVHIAOONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-17-7-14-16-10(17)6-13-12(20)15-9-4-2-3-8(5-9)11(18)19/h7-9H,2-6H2,1H3,(H,18,19)(H2,13,15,20).
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).