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

C13H22N4O2 — CID 114100939

IUPAC1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCC1CCCC(NCCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C13H22N4O2/c1-10-3-2-4-11(6-5-10)14-7-8-17-9-12(13(18)19)15-16-17/h9-11,14H,2-8H2,1H3,(H,18,19)
InChIKeyCQWALXBJBYXPPV-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.53
Rot. Bonds5

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

1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 114100939) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID114100939
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCC1CCCC(NCCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C13H22N4O2/c1-10-3-2-4-11(6-5-10)14-7-8-17-9-12(13(18)19)15-16-17/h9-11,14H,2-8H2,1H3,(H,18,19)
InChIKeyCQWALXBJBYXPPV-UHFFFAOYSA-N
XLogP1.53
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid
CID 103242627
1-[2-[(2-methylcyclopentyl)amino]ethyl]triazole-4-carboxylic acid
CID 103251315
1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103231380
1-[2-[(2-oxopiperidin-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103248575
1-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103255513
1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid
CID 103249079
1-[2-[cyclopentyl(methyl)amino]ethyl]triazole-4-carboxylic acid
CID 43267317
1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 114133017
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-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 55134032
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid (CID 114100939) is 1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid is CC1CCCC(NCCn2cc(C(=O)O)nn2)CC1.
What is the InChIKey of 1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is CQWALXBJBYXPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10-3-2-4-11(6-5-10)14-7-8-17-9-12(13(18)19)15-16-17/h9-11,14H,2-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 114100939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).