methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride

C12H20ClN5O3 — CID 119735161

IUPACmethyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1nc(NC(=O)C2CCCC(N)C2)n[nH]1.Cl
InChIInChI=1S/C12H19N5O3.ClH/c1-20-10(18)6-9-14-12(17-16-9)15-11(19)7-3-2-4-8(13)5-7;/h7-8H,2-6,13H2,1H3,(H2,14,15,16,17,19);1H
InChIKeyBNIAJMFWHSYNQF-UHFFFAOYSA-N
MW317.78 g/mol
LogP0.40
Rot. Bonds4

About methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride

methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride (PubChem CID 119735161) has the molecular formula C12H20ClN5O3 and a molecular weight of 317.78 g/mol. Its IUPAC name is methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride
PubChem CID119735161
Molecular FormulaC12H20ClN5O3
Molecular Weight317.78 g/mol
Exact Mass317.13
IUPAC Namemethyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1nc(NC(=O)C2CCCC(N)C2)n[nH]1.Cl
InChIInChI=1S/C12H19N5O3.ClH/c1-20-10(18)6-9-14-12(17-16-9)15-11(19)7-3-2-4-8(13)5-7;/h7-8H,2-6,13H2,1H3,(H2,14,15,16,17,19);1H
InChIKeyBNIAJMFWHSYNQF-UHFFFAOYSA-N
XLogP0.40
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride 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

3-amino-N-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide
CID 119676103
methyl 2-[2-[(3-aminocyclohexanecarbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate;hydrochloride
CID 119750692
3-amino-N-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxamide
CID 63043384
methyl 2-[2-[(3-aminocyclohexanecarbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate
CID 119750693
methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride
CID 119684755
3-amino-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1-carboxamide
CID 114052834
3-amino-N-(2,4,6-trimethylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119670922
methyl 3-[[4-[(3-aminocyclohexanecarbonyl)amino]benzoyl]amino]propanoate;hydrochloride
CID 119701343
methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride
CID 120589383
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917
N-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopentanecarboxamide
CID 78928145
methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate
CID 119784190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride (CID 119735161) is methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride is COC(=O)Cc1nc(NC(=O)C2CCCC(N)C2)n[nH]1.Cl.
What is the InChIKey of methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
The InChIKey is BNIAJMFWHSYNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3.ClH/c1-20-10(18)6-9-14-12(17-16-9)15-11(19)7-3-2-4-8(13)5-7;/h7-8H,2-6,13H2,1H3,(H2,14,15,16,17,19);1H.
What are the key properties of methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride has a molecular weight of 317.78 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3-aminocyclohexanecarbonyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride is sourced from PubChem (CID 119735161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).