3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide

C7H12N6O — CID 130623492

IUPAC3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCN1CC(NC(=O)c2nc(N)n[nH]2)C1
InChIInChI=1S/C7H12N6O/c1-13-2-4(3-13)9-6(14)5-10-7(8)12-11-5/h4H,2-3H2,1H3,(H,9,14)(H3,8,10,11,12)
InChIKeyYOSBJFHUENMNQM-UHFFFAOYSA-N
MW196.21 g/mol
LogP-1.57
Rot. Bonds2

About 3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 130623492) has the molecular formula C7H12N6O and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID130623492
Molecular FormulaC7H12N6O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCN1CC(NC(=O)c2nc(N)n[nH]2)C1
InChIInChI=1S/C7H12N6O/c1-13-2-4(3-13)9-6(14)5-10-7(8)12-11-5/h4H,2-3H2,1H3,(H,9,14)(H3,8,10,11,12)
InChIKeyYOSBJFHUENMNQM-UHFFFAOYSA-N
XLogP-1.57
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylcarbamoylamino)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 99972209
(5-amino-1H-1,2,4-triazol-3-yl)(pyrrolidin-1-yl)methanone
CID 45791200
3-amino-N-((1r,4r)-4-aminocyclohexyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792684
3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792993
3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62793338
3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62793677
3-amino-N-propyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62794701
3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide
CID 63227377
3-amino-N-methyl-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide
CID 65536241
5-ethyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80377080
5-ethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80379977
5-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80379978

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide (CID 130623492) is 3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide is CN1CC(NC(=O)c2nc(N)n[nH]2)C1.
What is the InChIKey of 3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YOSBJFHUENMNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O/c1-13-2-4(3-13)9-6(14)5-10-7(8)12-11-5/h4H,2-3H2,1H3,(H,9,14)(H3,8,10,11,12).
What are the key properties of 3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 196.21 g/mol, XLogP of -1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 130623492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).