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

C12H16ClN5O — CID 119295872

IUPAC3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H15N5O.ClH/c13-6-5-12(18)15-7-10-1-3-11(4-2-10)17-9-14-8-16-17;/h1-4,8-9H,5-7,13H2,(H,15,18);1H
InChIKeyWOBNDWIARJFMMH-UHFFFAOYSA-N
MW281.75 g/mol
LogP0.65
Rot. Bonds5

About 3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride

3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride (PubChem CID 119295872) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
PubChem CID119295872
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H15N5O.ClH/c13-6-5-12(18)15-7-10-1-3-11(4-2-10)17-9-14-8-16-17;/h1-4,8-9H,5-7,13H2,(H,15,18);1H
InChIKeyWOBNDWIARJFMMH-UHFFFAOYSA-N
XLogP0.65
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide
CID 119866354
2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167764922
3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 55795719
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295878
1-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119866385
N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide
CID 55732338
7-amino-N-[(4-pyrazol-1-ylphenyl)methyl]heptanamide;hydrochloride
CID 119725260
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide;hydrochloride
CID 119295882
2-(2,5-dichlorophenyl)sulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 55795750
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
CID 55795898
2-(4-bromophenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 55732144
3,5-dichloro-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyridine-4-carboxamide
CID 167814570

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride (CID 119295872) is 3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride is Cl.NCCC(=O)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride?
The InChIKey is WOBNDWIARJFMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O.ClH/c13-6-5-12(18)15-7-10-1-3-11(4-2-10)17-9-14-8-16-17;/h1-4,8-9H,5-7,13H2,(H,15,18);1H.
What are the key properties of 3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride?
3-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, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 119295872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).