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

C13H21N5O3 — CID 64817909

IUPAC2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)NC1CCCCC1C(=O)O)c1nncn1C
InChIInChI=1S/C13H21N5O3/c1-8(11-17-14-7-18(11)2)15-13(21)16-10-6-4-3-5-9(10)12(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)(H2,15,16,21)
InChIKeyRFRBBBSZCDZLGO-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.82
Rot. Bonds4

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

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 64817909) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID64817909
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)NC1CCCCC1C(=O)O)c1nncn1C
InChIInChI=1S/C13H21N5O3/c1-8(11-17-14-7-18(11)2)15-13(21)16-10-6-4-3-5-9(10)12(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)(H2,15,16,21)
InChIKeyRFRBBBSZCDZLGO-UHFFFAOYSA-N
XLogP0.82
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
CID 71893352
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-tricyclo[3.2.1.02,4]octanyl)urea
CID 71848247
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867814
4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114390593
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 71893318
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 154774048
trans-(1R,2R)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]cyclohexan-1-ol
CID 102731179
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94047977
1-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97089859
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95130552
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-2-carboxamide
CID 43706300
1-cyclohexyl-1-(2-hydroxypropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 64817909) is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is CC(NC(=O)NC1CCCCC1C(=O)O)c1nncn1C.
What is the InChIKey of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is RFRBBBSZCDZLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-8(11-17-14-7-18(11)2)15-13(21)16-10-6-4-3-5-9(10)12(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)(H2,15,16,21).
What are the key properties of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64817909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).