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

C12H14ClFN4 — CID 102620068

IUPACN-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCCNCc1ncnn1Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H14ClFN4/c1-2-15-6-12-16-8-17-18(12)7-9-5-10(14)3-4-11(9)13/h3-5,8,15H,2,6-7H2,1H3
InChIKeyUNVCPFHNAZKHNF-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.23
Rot. Bonds5

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

N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine (PubChem CID 102620068) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
PubChem CID102620068
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC NameN-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCCNCc1ncnn1Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H14ClFN4/c1-2-15-6-12-16-8-17-18(12)7-9-5-10(14)3-4-11(9)13/h3-5,8,15H,2,6-7H2,1H3
InChIKeyUNVCPFHNAZKHNF-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine (CID 102620068) is N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine is CCNCc1ncnn1Cc1cc(F)ccc1Cl.
What is the InChIKey of N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine?
The InChIKey is UNVCPFHNAZKHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-2-15-6-12-16-8-17-18(12)7-9-5-10(14)3-4-11(9)13/h3-5,8,15H,2,6-7H2,1H3.
What are the key properties of N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine?
N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine has a molecular weight of 268.72 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 102620068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).