N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine

C15H16ClF3N6 — CID 112945929

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESCN1CCN(c2cnnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C15H16ClF3N6/c1-24-4-6-25(7-5-24)13-9-20-23-14(22-13)21-10-2-3-12(16)11(8-10)15(17,18)19/h2-3,8-9H,4-7H2,1H3,(H,21,22,23)
InChIKeyKPCQAAIYOICEFZ-UHFFFAOYSA-N
MW372.78 g/mol
LogP3.04
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine (PubChem CID 112945929) has the molecular formula C15H16ClF3N6 and a molecular weight of 372.78 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
PubChem CID112945929
Molecular FormulaC15H16ClF3N6
Molecular Weight372.78 g/mol
Exact Mass372.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESCN1CCN(c2cnnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C15H16ClF3N6/c1-24-4-6-25(7-5-24)13-9-20-23-14(22-13)21-10-2-3-12(16)11(8-10)15(17,18)19/h2-3,8-9H,4-7H2,1H3,(H,21,22,23)
InChIKeyKPCQAAIYOICEFZ-UHFFFAOYSA-N
XLogP3.04
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine (CID 112945929) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine is CN1CCN(c2cnnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The InChIKey is KPCQAAIYOICEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N6/c1-24-4-6-25(7-5-24)13-9-20-23-14(22-13)21-10-2-3-12(16)11(8-10)15(17,18)19/h2-3,8-9H,4-7H2,1H3,(H,21,22,23).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine has a molecular weight of 372.78 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112945929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).