N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C13H15Cl2FN4 — CID 107581582

IUPACN-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnnn1-c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H15Cl2FN4/c1-8(2)5-17-6-10-7-18-19-20(10)9-3-11(14)13(16)12(15)4-9/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyBQILRKGPPATOMA-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.46
Rot. Bonds5

About N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107581582) has the molecular formula C13H15Cl2FN4 and a molecular weight of 317.20 g/mol. Its IUPAC name is N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107581582
Molecular FormulaC13H15Cl2FN4
Molecular Weight317.20 g/mol
Exact Mass316.07
IUPAC NameN-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnnn1-c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H15Cl2FN4/c1-8(2)5-17-6-10-7-18-19-20(10)9-3-11(14)13(16)12(15)4-9/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyBQILRKGPPATOMA-UHFFFAOYSA-N
XLogP3.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451294
N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451095
2-methyl-N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451591
N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451689
N-[[3-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451411
N-[[3-(4-methoxy-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451473
N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451670
N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107618313
2-methyl-N-[(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 114687773
4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile
CID 107451562
N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451222
N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451826

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107581582) is N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cnnn1-c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is BQILRKGPPATOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN4/c1-8(2)5-17-6-10-7-18-19-20(10)9-3-11(14)13(16)12(15)4-9/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 317.20 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107581582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).