5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine

C12H14ClFN4 — CID 112596918

IUPAC5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2ccc(F)cc2Cl)n1CC
InChIInChI=1S/C12H14ClFN4/c1-3-15-12-17-16-11(18(12)4-2)9-6-5-8(14)7-10(9)13/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyQTNJRCCZJLTKHL-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.19
Rot. Bonds4

About 5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine

5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine (PubChem CID 112596918) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
PubChem CID112596918
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2ccc(F)cc2Cl)n1CC
InChIInChI=1S/C12H14ClFN4/c1-3-15-12-17-16-11(18(12)4-2)9-6-5-8(14)7-10(9)13/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyQTNJRCCZJLTKHL-UHFFFAOYSA-N
XLogP3.19
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chloro-4-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 106860889
5-(2-amino-3,5-dichlorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597405
5-(2,4-dibromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 107938614
5-(2,6-difluoro-3-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112596641
5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112596709
5-(2-amino-4-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597577
2-chloro-4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]phenol
CID 136926768
5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine
CID 115945516
N,4-diethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-amine
CID 112596812
2-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-4-methylphenol
CID 136926765
N,4-diethyl-5-naphthalen-1-yl-1,2,4-triazol-3-amine
CID 115945502
5-(2-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597483

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine (CID 112596918) is 5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine is CCNc1nnc(-c2ccc(F)cc2Cl)n1CC.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The InChIKey is QTNJRCCZJLTKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-3-15-12-17-16-11(18(12)4-2)9-6-5-8(14)7-10(9)13/h5-7H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine has a molecular weight of 268.72 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 112596918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).