N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine

C12H14Cl2N4 — CID 107447364

IUPACN-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ncnn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N4/c1-2-5-15-7-12-16-8-17-18(12)9-3-4-10(13)11(14)6-9/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeyVHTBDABHWZIIDR-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.07
Rot. Bonds5

About N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine

N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (PubChem CID 107447364) has the molecular formula C12H14Cl2N4 and a molecular weight of 285.18 g/mol. Its IUPAC name is N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
PubChem CID107447364
Molecular FormulaC12H14Cl2N4
Molecular Weight285.18 g/mol
Exact Mass284.06
IUPAC NameN-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ncnn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N4/c1-2-5-15-7-12-16-8-17-18(12)9-3-4-10(13)11(14)6-9/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeyVHTBDABHWZIIDR-UHFFFAOYSA-N
XLogP3.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 54982311
N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447493
N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 107447340
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
CID 62737745
N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
CID 66441050
N-[[2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 107447326
N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 61270360
N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 79132548
N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447395
2-methyl-N-[[2-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447443
N'-(3,4-dichlorophenyl)-N-propylethane-1,2-diamine
CID 54805609
N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 114261278

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (CID 107447364) is N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is CCCNCc1ncnn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The InChIKey is VHTBDABHWZIIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4/c1-2-5-15-7-12-16-8-17-18(12)9-3-4-10(13)11(14)6-9/h3-4,6,8,15H,2,5,7H2,1H3.
What are the key properties of N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine has a molecular weight of 285.18 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 107447364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).