3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide

C13H18N6O — CID 62794723

IUPAC3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCN(C)C(CNC(=O)c1nc(N)n[nH]1)c1ccccc1
InChIInChI=1S/C13H18N6O/c1-19(2)10(9-6-4-3-5-7-9)8-15-12(20)11-16-13(14)18-17-11/h3-7,10H,8H2,1-2H3,(H,15,20)(H3,14,16,17,18)
InChIKeyJGNYFJAYYBRLOZ-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.42
Rot. Bonds5

About 3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62794723) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62794723
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCN(C)C(CNC(=O)c1nc(N)n[nH]1)c1ccccc1
InChIInChI=1S/C13H18N6O/c1-19(2)10(9-6-4-3-5-7-9)8-15-12(20)11-16-13(14)18-17-11/h3-7,10H,8H2,1-2H3,(H,15,20)(H3,14,16,17,18)
InChIKeyJGNYFJAYYBRLOZ-UHFFFAOYSA-N
XLogP0.42
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-2-phenylethyl]benzamide;hydrochloride
CID 20994991
3-amino-N-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807337
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
N-[(2R)-2-(dimethylamino)-2-phenylethyl]pyridine-4-carboxamide
CID 32730765
N-[2-(dimethylamino)-2-phenylethyl]-2-phenylbenzamide
CID 17461099
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444
3-amino-6-bromo-N-[2-(dimethylamino)-2-phenylethyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 58442324
3-amino-N-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 125442259
(E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide
CID 97053049
3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide
CID 106187377
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3,5-difluorobenzamide
CID 7897282

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide (CID 62794723) is 3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide is CN(C)C(CNC(=O)c1nc(N)n[nH]1)c1ccccc1.
What is the InChIKey of 3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is JGNYFJAYYBRLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-19(2)10(9-6-4-3-5-7-9)8-15-12(20)11-16-13(14)18-17-11/h3-7,10H,8H2,1-2H3,(H,15,20)(H3,14,16,17,18).
What are the key properties of 3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 274.33 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62794723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).