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

C13H16ClFN4 — CID 103041255

IUPACN-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ncnn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN4/c1-9(2)16-6-13-17-8-18-19(13)7-10-3-4-12(15)11(14)5-10/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyDZMUYYDJXSTJFX-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.62
Rot. Bonds5

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

N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine (PubChem CID 103041255) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
PubChem CID103041255
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ncnn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN4/c1-9(2)16-6-13-17-8-18-19(13)7-10-3-4-12(15)11(14)5-10/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyDZMUYYDJXSTJFX-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-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 103041258
1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 107887063
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 62696832
N-[[1-[(4-chloro-3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]propan-2-amine
CID 107888009
N-[[5-[(3-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-2-amine
CID 103037879
(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81353293
N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 107888073
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 107889086
4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-diethylpyrazole
CID 103041277
N-[[3-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methyl]propan-2-amine
CID 107456603
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]propan-2-amine
CID 107888054

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine (CID 103041255) is N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine is CC(C)NCc1ncnn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The InChIKey is DZMUYYDJXSTJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-9(2)16-6-13-17-8-18-19(13)7-10-3-4-12(15)11(14)5-10/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
N-[[2-[(3-chloro-4-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-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 103041255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).