1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid

C11H16N4O3 — CID 63653820

IUPAC1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1ncn[nH]1
InChIInChI=1S/C11H16N4O3/c16-9(8-12-7-13-15-8)14-11(10(17)18)5-3-1-2-4-6-11/h7H,1-6H2,(H,14,16)(H,17,18)(H,12,13,15)
InChIKeyYCBJWTCJCCCJQP-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.71
Rot. Bonds3

About 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid

1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid (PubChem CID 63653820) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid
PubChem CID63653820
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1ncn[nH]1
InChIInChI=1S/C11H16N4O3/c16-9(8-12-7-13-15-8)14-11(10(17)18)5-3-1-2-4-6-11/h7H,1-6H2,(H,14,16)(H,17,18)(H,12,13,15)
InChIKeyYCBJWTCJCCCJQP-UHFFFAOYSA-N
XLogP0.71
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 115363144
1-[[6-(dimethylamino)pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 43169367
N-(2,2-dimethylcyclobutyl)-1H-1,2,4-triazole-5-carboxamide
CID 130556518
1-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119168058
1-[(5-chloropyrazine-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 107371425
1H-1,2,4-triazole-5-carbohydrazide
CID 2760675
1-[(2-methylpyridine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 106752503
1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43341636
1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
CID 106283288
1-[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 56799138
1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 28779309
1-[(5-fluoropyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 104785488

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid (CID 63653820) is 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid?
The InChIKey is YCBJWTCJCCCJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-9(8-12-7-13-15-8)14-11(10(17)18)5-3-1-2-4-6-11/h7H,1-6H2,(H,14,16)(H,17,18)(H,12,13,15).
What are the key properties of 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid?
1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazole-5-carbonylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63653820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).