N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride

C13H19Cl2N5OS — CID 119405139

IUPACN-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
SMILESCl.Cl.NCCCNC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C13H17N5OS.2ClH/c14-6-1-7-15-12(19)11-4-2-10(3-5-11)8-20-13-16-9-17-18-13;;/h2-5,9H,1,6-8,14H2,(H,15,19)(H,16,17,18);2*1H
InChIKeyMCIVBQLPTQCWMO-UHFFFAOYSA-N
MW364.30 g/mol
LogP2.02
Rot. Bonds7

About N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride

N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride (PubChem CID 119405139) has the molecular formula C13H19Cl2N5OS and a molecular weight of 364.30 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
PubChem CID119405139
Molecular FormulaC13H19Cl2N5OS
Molecular Weight364.30 g/mol
Exact Mass363.07
IUPAC NameN-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
SMILESCl.Cl.NCCCNC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C13H17N5OS.2ClH/c14-6-1-7-15-12(19)11-4-2-10(3-5-11)8-20-13-16-9-17-18-13;;/h2-5,9H,1,6-8,14H2,(H,15,19)(H,16,17,18);2*1H
InChIKeyMCIVBQLPTQCWMO-UHFFFAOYSA-N
XLogP2.02
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 33048406
N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 120654034
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 120948363
N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119449836
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 31008571
4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 56583093
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55839325
N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119049978
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 2478840
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 25363327
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9108313

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride?
The IUPAC name of N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride (CID 119405139) is N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride?
The canonical SMILES for N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride is Cl.Cl.NCCCNC(=O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride?
The InChIKey is MCIVBQLPTQCWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS.2ClH/c14-6-1-7-15-12(19)11-4-2-10(3-5-11)8-20-13-16-9-17-18-13;;/h2-5,9H,1,6-8,14H2,(H,15,19)(H,16,17,18);2*1H.
What are the key properties of N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride?
N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride has a molecular weight of 364.30 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride is sourced from PubChem (CID 119405139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).