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

C11H18N4O2 — CID 112753670

IUPAC4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCC(C(=O)O)CC1)c1ncn[nH]1
InChIInChI=1S/C11H18N4O2/c1-7(10-12-6-13-15-10)14-9-4-2-8(3-5-9)11(16)17/h6-9,14H,2-5H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyRCGXRGDPPONTPT-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.10
Rot. Bonds4

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

4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 112753670) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID112753670
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCC(C(=O)O)CC1)c1ncn[nH]1
InChIInChI=1S/C11H18N4O2/c1-7(10-12-6-13-15-10)14-9-4-2-8(3-5-9)11(16)17/h6-9,14H,2-5H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyRCGXRGDPPONTPT-UHFFFAOYSA-N
XLogP1.10
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 106282338
1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine
CID 106281595
1-cyclopropyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103912459
ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 106282268
1-methylsulfonyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine
CID 114239296
4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine
CID 106282309
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-1-carboxamide
CID 103912454
6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114167863
1-N,1-N-dimethyl-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]piperidine-1,4-dicarboxamide
CID 103716377
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
CID 103846656
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexan-1-amine
CID 106281859
(2R)-2-acetamido-2-cyclopentyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 97219658

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid (CID 112753670) is 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid is CC(NC1CCC(C(=O)O)CC1)c1ncn[nH]1.
What is the InChIKey of 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is RCGXRGDPPONTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-7(10-12-6-13-15-10)14-9-4-2-8(3-5-9)11(16)17/h6-9,14H,2-5H2,1H3,(H,16,17)(H,12,13,15).
What are the key properties of 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid?
4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 112753670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).