N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine

C10H8ClF3N4 — CID 134123465

IUPACN-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCn1c(Nc2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C10H8ClF3N4/c1-18-8(10(12,13)14)16-17-9(18)15-7-4-2-6(11)3-5-7/h2-5H,1H3,(H,15,17)
InChIKeyKYXGSPYEJLWQKK-UHFFFAOYSA-N
MW276.65 g/mol
LogP3.23
Rot. Bonds2

About N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine

N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine (PubChem CID 134123465) has the molecular formula C10H8ClF3N4 and a molecular weight of 276.65 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
PubChem CID134123465
Molecular FormulaC10H8ClF3N4
Molecular Weight276.65 g/mol
Exact Mass276.04
IUPAC NameN-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCn1c(Nc2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C10H8ClF3N4/c1-18-8(10(12,13)14)16-17-9(18)15-7-4-2-6(11)3-5-7/h2-5H,1H3,(H,15,17)
InChIKeyKYXGSPYEJLWQKK-UHFFFAOYSA-N
XLogP3.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.65
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine (CID 134123465) is N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine is Cn1c(Nc2ccc(Cl)cc2)nnc1C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The InChIKey is KYXGSPYEJLWQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N4/c1-18-8(10(12,13)14)16-17-9(18)15-7-4-2-6(11)3-5-7/h2-5H,1H3,(H,15,17).
What are the key properties of N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine has a molecular weight of 276.65 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134123465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).