1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid

C12H19N5O3 — CID 103242627

IUPAC1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid
SMILESNC(=O)C1CCC(NCCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C12H19N5O3/c13-11(18)8-1-3-9(4-2-8)14-5-6-17-7-10(12(19)20)15-16-17/h7-9,14H,1-6H2,(H2,13,18)(H,19,20)
InChIKeyQPGVYPXNHXHWSZ-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.39
Rot. Bonds6

About 1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 103242627) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID103242627
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid
SMILESNC(=O)C1CCC(NCCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C12H19N5O3/c13-11(18)8-1-3-9(4-2-8)14-5-6-17-7-10(12(19)20)15-16-17/h7-9,14H,1-6H2,(H2,13,18)(H,19,20)
InChIKeyQPGVYPXNHXHWSZ-UHFFFAOYSA-N
XLogP-0.39
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid
CID 114100939
1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103231380
1-[2-[(3-aminocyclopentanecarbonyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500233
1-[2-[(2-methylcyclopentyl)amino]ethyl]triazole-4-carboxylic acid
CID 103251315
1-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103255513
1-[2-[(2-oxopiperidin-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103248575
1-[2-[(2-amino-1-methylcyclopentanecarbonyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500199
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 103249483
1-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288901
1-[2-(piperidin-1-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
CID 83020136
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid (CID 103242627) is 1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid is NC(=O)C1CCC(NCCn2cc(C(=O)O)nn2)CC1.
What is the InChIKey of 1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is QPGVYPXNHXHWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c13-11(18)8-1-3-9(4-2-8)14-5-6-17-7-10(12(19)20)15-16-17/h7-9,14H,1-6H2,(H2,13,18)(H,19,20).
What are the key properties of 1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of -0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103242627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).