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

C13H16ClFN4 — CID 107995965

IUPAC[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)Cn1c(CN)nnc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN4/c1-8(2)7-19-12(6-16)17-18-13(19)9-3-4-10(14)11(15)5-9/h3-5,8H,6-7,16H2,1-2H3
InChIKeyUGNVVGIZYQMUNW-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.85
Rot. Bonds4

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

[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 107995965) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is [5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID107995965
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC Name[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)Cn1c(CN)nnc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN4/c1-8(2)7-19-12(6-16)17-18-13(19)9-3-4-10(14)11(15)5-9/h3-5,8H,6-7,16H2,1-2H3
InChIKeyUGNVVGIZYQMUNW-UHFFFAOYSA-N
XLogP2.85
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398693
[5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594135
[5-(2-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594195
3-(chloromethyl)-5-(3-chloro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398606
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944255
[5-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 102885893
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400132
[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594081
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 178200565
[5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 107995976
3-(bromomethyl)-5-(2-chloro-6-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400069

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (CID 107995965) is [5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is CC(C)Cn1c(CN)nnc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of [5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is UGNVVGIZYQMUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-8(2)7-19-12(6-16)17-18-13(19)9-3-4-10(14)11(15)5-9/h3-5,8H,6-7,16H2,1-2H3.
What are the key properties of [5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 282.75 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 107995965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).