N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine

C12H14ClFN4 — CID 107451377

IUPACN-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnnn1-c1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN4/c1-2-5-15-7-10-8-16-17-18(10)12-6-9(13)3-4-11(12)14/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeyRPVMFGUPBBYGEZ-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.56
Rot. Bonds5

About N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine

N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 107451377) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID107451377
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC NameN-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnnn1-c1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN4/c1-2-5-15-7-10-8-16-17-18(10)12-6-9(13)3-4-11(12)14/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeyRPVMFGUPBBYGEZ-UHFFFAOYSA-N
XLogP2.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.56
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-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451596
2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451547
N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
CID 114687766
N-[[3-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451411
4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451569
N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451222
N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451783
N-[[3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
CID 107451669
N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451370
N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine
CID 107451598
N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451294
1-[3-(4-bromo-2-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107451386

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine (CID 107451377) is N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cnnn1-c1cc(Cl)ccc1F.
What is the InChIKey of N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is RPVMFGUPBBYGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-2-5-15-7-10-8-16-17-18(10)12-6-9(13)3-4-11(12)14/h3-4,6,8,15H,2,5,7H2,1H3.
What are the key properties of N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 268.72 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 107451377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).