N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine

C13H17ClN4O — CID 107622995

IUPACN-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(Cl)c(OC)c2)nn1
InChIInChI=1S/C13H17ClN4O/c1-3-6-15-8-10-9-18(17-16-10)11-4-5-12(14)13(7-11)19-2/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyVELUTSWMYREQDD-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.43
Rot. Bonds6

About N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 107622995) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID107622995
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC NameN-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(Cl)c(OC)c2)nn1
InChIInChI=1S/C13H17ClN4O/c1-3-6-15-8-10-9-18(17-16-10)11-4-5-12(14)13(7-11)19-2/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyVELUTSWMYREQDD-UHFFFAOYSA-N
XLogP2.43
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204430
2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine
CID 130311673
N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66205066
4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
CID 114840799
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62450398
2-methoxy-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66204828
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
CID 66207333
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107623521
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol
CID 75503411

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine (CID 107622995) is N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2ccc(Cl)c(OC)c2)nn1.
What is the InChIKey of N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is VELUTSWMYREQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-3-6-15-8-10-9-18(17-16-10)11-4-5-12(14)13(7-11)19-2/h4-5,7,9,15H,3,6,8H2,1-2H3.
What are the key properties of N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 280.76 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 107622995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).