3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

C13H21N5O3 — CID 64523525

IUPAC3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)NCCc2ncn[nH]2)(C(=O)O)C1
InChIInChI=1S/C13H21N5O3/c1-9-3-2-5-13(7-9,11(19)20)17-12(21)14-6-4-10-15-8-16-18-10/h8-9H,2-7H2,1H3,(H,19,20)(H2,14,17,21)(H,15,16,18)
InChIKeyGAJUTXSNIZGXOF-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.68
Rot. Bonds5

About 3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 64523525) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID64523525
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)NCCc2ncn[nH]2)(C(=O)O)C1
InChIInChI=1S/C13H21N5O3/c1-9-3-2-5-13(7-9,11(19)20)17-12(21)14-6-4-10-15-8-16-18-10/h8-9H,2-7H2,1H3,(H,19,20)(H2,14,17,21)(H,15,16,18)
InChIKeyGAJUTXSNIZGXOF-UHFFFAOYSA-N
XLogP0.68
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 106403135
3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63227547
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 71980106
1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid
CID 61295025
1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 80593200
1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
CID 64545613
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 64531607
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289591
3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63958793
3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 64893712

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 64523525) is 3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)NCCc2ncn[nH]2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is GAJUTXSNIZGXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9-3-2-5-13(7-9,11(19)20)17-12(21)14-6-4-10-15-8-16-18-10/h8-9H,2-7H2,1H3,(H,19,20)(H2,14,17,21)(H,15,16,18).
What are the key properties of 3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64523525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).