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

C14H18ClFN4 — CID 103041258

IUPACN-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ncnn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN4/c1-10(2)6-17-7-14-18-9-19-20(14)8-11-3-4-13(16)12(15)5-11/h3-5,9-10,17H,6-8H2,1-2H3
InChIKeyCCCFKDQQYSASJF-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.86
Rot. Bonds6

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

N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 103041258) has the molecular formula C14H18ClFN4 and a molecular weight of 296.78 g/mol. Its IUPAC name is N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID103041258
Molecular FormulaC14H18ClFN4
Molecular Weight296.78 g/mol
Exact Mass296.12
IUPAC NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ncnn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN4/c1-10(2)6-17-7-14-18-9-19-20(14)8-11-3-4-13(16)12(15)5-11/h3-5,9-10,17H,6-8H2,1-2H3
InChIKeyCCCFKDQQYSASJF-UHFFFAOYSA-N
XLogP2.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 103041255
1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 107887063
N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114349033
N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447395
2-methyl-N-[[2-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 82872224
2-methyl-N-[[2-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447657
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
1-N-[(3-chloro-4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81144020
N-[[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 107688885
N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-1-amine
CID 103038258
1-(3-chloro-4-fluorophenyl)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]methanamine
CID 62537628
N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 103038794

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (CID 103041258) is N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ncnn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is CCCFKDQQYSASJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4/c1-10(2)6-17-7-14-18-9-19-20(14)8-11-3-4-13(16)12(15)5-11/h3-5,9-10,17H,6-8H2,1-2H3.
What are the key properties of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 296.78 g/mol, XLogP of 2.86, 6 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]-2-methylpropan-1-amine is sourced from PubChem (CID 103041258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).