N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride

C14H19BrClN5O — CID 119769685

IUPACN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1.Cl
InChIInChI=1S/C14H18BrN5O.ClH/c1-16-8-2-3-13(21)17-9-12-18-14(20-19-12)10-4-6-11(15)7-5-10;/h4-7,16H,2-3,8-9H2,1H3,(H,17,21)(H,18,19,20);1H
InChIKeyFSEBSJLCLXFXGB-UHFFFAOYSA-N
MW388.70 g/mol
LogP2.27
Rot. Bonds7

About N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride

N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119769685) has the molecular formula C14H19BrClN5O and a molecular weight of 388.70 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119769685
Molecular FormulaC14H19BrClN5O
Molecular Weight388.70 g/mol
Exact Mass387.05
IUPAC NameN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1.Cl
InChIInChI=1S/C14H18BrN5O.ClH/c1-16-8-2-3-13(21)17-9-12-18-14(20-19-12)10-4-6-11(15)7-5-10;/h4-7,16H,2-3,8-9H2,1H3,(H,17,21)(H,18,19,20);1H
InChIKeyFSEBSJLCLXFXGB-UHFFFAOYSA-N
XLogP2.27
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.70
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
CID 119776049
(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 119315527
4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
CID 56524620
4-(2-ethoxyphenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]butanamide
CID 56524435
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938554
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
CID 119315533
2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524740
N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]butanamide
CID 50801460
3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527762
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(methylamino)butanamide;hydrochloride
CID 119739124
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxo-4-(4-propylphenyl)butanamide
CID 56524362
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 119315545

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride (CID 119769685) is N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1.Cl.
What is the InChIKey of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is FSEBSJLCLXFXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O.ClH/c1-16-8-2-3-13(21)17-9-12-18-14(20-19-12)10-4-6-11(15)7-5-10;/h4-7,16H,2-3,8-9H2,1H3,(H,17,21)(H,18,19,20);1H.
What are the key properties of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride?
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 388.70 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119769685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).