[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine

C10H10ClFN4 — CID 103041252

IUPAC[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncnn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN4/c11-8-3-7(1-2-9(8)12)5-16-10(4-13)14-6-15-16/h1-3,6H,4-5,13H2
InChIKeyKUILKYOIYDFWGP-UHFFFAOYSA-N
MW240.67 g/mol
LogP1.58
Rot. Bonds3

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

[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 103041252) has the molecular formula C10H10ClFN4 and a molecular weight of 240.67 g/mol. Its IUPAC name is [2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID103041252
Molecular FormulaC10H10ClFN4
Molecular Weight240.67 g/mol
Exact Mass240.06
IUPAC Name[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncnn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN4/c11-8-3-7(1-2-9(8)12)5-16-10(4-13)14-6-15-16/h1-3,6H,4-5,13H2
InChIKeyKUILKYOIYDFWGP-UHFFFAOYSA-N
XLogP1.58
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine (CID 103041252) is [2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine is NCc1ncnn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KUILKYOIYDFWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4/c11-8-3-7(1-2-9(8)12)5-16-10(4-13)14-6-15-16/h1-3,6H,4-5,13H2.
What are the key properties of [2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine?
[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 240.67 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103041252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).