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

C13H16ClFN4 — CID 107888073

IUPACN-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ncn(Cc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C13H16ClFN4/c1-9(2)16-6-13-17-8-19(18-13)7-10-3-4-11(14)12(15)5-10/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyXXANSBRPKKNEAS-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.62
Rot. Bonds5

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

N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine (PubChem CID 107888073) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
PubChem CID107888073
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ncn(Cc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C13H16ClFN4/c1-9(2)16-6-13-17-8-19(18-13)7-10-3-4-11(14)12(15)5-10/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyXXANSBRPKKNEAS-UHFFFAOYSA-N
XLogP2.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 107889086
N-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 114934386
N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 82924328
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]propan-2-amine
CID 107888054
N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 107883300
N-[[1-[(4-chloro-3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]propan-2-amine
CID 107888009
N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 82923811
N-[[5-[(4-chloro-3-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-2-amine
CID 107879639
[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82924780
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859939
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 103041255

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine (CID 107888073) is N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine is CC(C)NCc1ncn(Cc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The InChIKey is XXANSBRPKKNEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-9(2)16-6-13-17-8-19(18-13)7-10-3-4-11(14)12(15)5-10/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine has a molecular weight of 282.75 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 107888073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).