[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

C13H14ClFN4 — CID 112593104

IUPAC[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(Cc2c(F)cccc2Cl)n1C1CC1
InChIInChI=1S/C13H14ClFN4/c14-10-2-1-3-11(15)9(10)6-12-17-18-13(7-16)19(12)8-4-5-8/h1-3,8H,4-7,16H2
InChIKeyRZPBZKUHACRBLU-UHFFFAOYSA-N
MW280.73 g/mol
LogP2.45
Rot. Bonds4

About [5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593104) has the molecular formula C13H14ClFN4 and a molecular weight of 280.73 g/mol. Its IUPAC name is [5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
PubChem CID112593104
Molecular FormulaC13H14ClFN4
Molecular Weight280.73 g/mol
Exact Mass280.09
IUPAC Name[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(Cc2c(F)cccc2Cl)n1C1CC1
InChIInChI=1S/C13H14ClFN4/c14-10-2-1-3-11(15)9(10)6-12-17-18-13(7-16)19(12)8-4-5-8/h1-3,8H,4-7,16H2
InChIKeyRZPBZKUHACRBLU-UHFFFAOYSA-N
XLogP2.45
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole
CID 115399192
[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314327
[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593158
[2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine
CID 104721561
3-chloro-6-[(2-chloro-6-fluorophenyl)methyl]pyridazine
CID 6404599
3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394879
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
3-(bromomethyl)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115400118
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-5-iodopyrimidine
CID 66293688
2-(2-chloro-6-fluorophenyl)-1-cyclopropylethanamine
CID 61078474
N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 43234137
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione
CID 9243957

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (CID 112593104) is [5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is NCc1nnc(Cc2c(F)cccc2Cl)n1C1CC1.
What is the InChIKey of [5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is RZPBZKUHACRBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4/c14-10-2-1-3-11(15)9(10)6-12-17-18-13(7-16)19(12)8-4-5-8/h1-3,8H,4-7,16H2.
What are the key properties of [5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 280.73 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).