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

C10H12Cl3FN4 — CID 178200565

IUPAC[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.Cn1c(CN)nnc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN4.2ClH/c1-16-9(5-13)14-15-10(16)6-2-3-8(12)7(11)4-6;;/h2-4H,5,13H2,1H3;2*1H
InChIKeyZVIZYGDNOHVAJU-UHFFFAOYSA-N
MW313.59 g/mol
LogP2.58
Rot. Bonds2

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

[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride (PubChem CID 178200565) has the molecular formula C10H12Cl3FN4 and a molecular weight of 313.59 g/mol. Its IUPAC name is [5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride
PubChem CID178200565
Molecular FormulaC10H12Cl3FN4
Molecular Weight313.59 g/mol
Exact Mass312.01
IUPAC Name[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.Cn1c(CN)nnc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN4.2ClH/c1-16-9(5-13)14-15-10(16)6-2-3-8(12)7(11)4-6;;/h2-4H,5,13H2,1H3;2*1H
InChIKeyZVIZYGDNOHVAJU-UHFFFAOYSA-N
XLogP2.58
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 82878332
[5-(4-chloro-2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593844
[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 82131112
[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103038218
3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 107958172
2-[[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018417
3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
CID 115399951
[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 107995965
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
[5-(2,3-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594015
[1-(3-chloro-4-fluorophenyl)imidazol-2-yl]methanamine
CID 82287676
[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943875

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The IUPAC name of [5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride (CID 178200565) is [5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride is Cl.Cl.Cn1c(CN)nnc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The InChIKey is ZVIZYGDNOHVAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4.2ClH/c1-16-9(5-13)14-15-10(16)6-2-3-8(12)7(11)4-6;;/h2-4H,5,13H2,1H3;2*1H.
What are the key properties of [5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride has a molecular weight of 313.59 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 178200565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).