2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride

C12H16ClN5O — CID 119295878

IUPAC2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
SMILESCC(N)C(=O)NCc1ccc(-n2cncn2)cc1.Cl
InChIInChI=1S/C12H15N5O.ClH/c1-9(13)12(18)15-6-10-2-4-11(5-3-10)17-8-14-7-16-17;/h2-5,7-9H,6,13H2,1H3,(H,15,18);1H
InChIKeyYFJCSVQCFPGTPV-UHFFFAOYSA-N
MW281.75 g/mol
LogP0.65
Rot. Bonds4

About 2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride

2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride (PubChem CID 119295878) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
PubChem CID119295878
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
SMILESCC(N)C(=O)NCc1ccc(-n2cncn2)cc1.Cl
InChIInChI=1S/C12H15N5O.ClH/c1-9(13)12(18)15-6-10-2-4-11(5-3-10)17-8-14-7-16-17;/h2-5,7-9H,6,13H2,1H3,(H,15,18);1H
InChIKeyYFJCSVQCFPGTPV-UHFFFAOYSA-N
XLogP0.65
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide;hydrochloride
CID 119295882
3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295872
1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505046
1-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119866385
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
(2S)-3-cyclohexyl-2-hydroxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 129433174
1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 97241929
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 95148715
7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide
CID 119866354
3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]propanamide
CID 107231247

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride?
The IUPAC name of 2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride (CID 119295878) is 2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride is CC(N)C(=O)NCc1ccc(-n2cncn2)cc1.Cl.
What is the InChIKey of 2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride?
The InChIKey is YFJCSVQCFPGTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O.ClH/c1-9(13)12(18)15-6-10-2-4-11(5-3-10)17-8-14-7-16-17;/h2-5,7-9H,6,13H2,1H3,(H,15,18);1H.
What are the key properties of 2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride?
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride has a molecular weight of 281.75 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 119295878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).