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

C16H18ClF3N6 — CID 112946259

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESCCN1CCN(c2cnnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)CC1
InChIInChI=1S/C16H18ClF3N6/c1-2-25-5-7-26(8-6-25)14-10-21-24-15(23-14)22-13-9-11(16(18,19)20)3-4-12(13)17/h3-4,9-10H,2,5-8H2,1H3,(H,22,23,24)
InChIKeyHPQUBARGDXQVCD-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.43
Rot. Bonds4

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine (PubChem CID 112946259) has the molecular formula C16H18ClF3N6 and a molecular weight of 386.81 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine
PubChem CID112946259
Molecular FormulaC16H18ClF3N6
Molecular Weight386.81 g/mol
Exact Mass386.12
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESCCN1CCN(c2cnnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)CC1
InChIInChI=1S/C16H18ClF3N6/c1-2-25-5-7-26(8-6-25)14-10-21-24-15(23-14)22-13-9-11(16(18,19)20)3-4-12(13)17/h3-4,9-10H,2,5-8H2,1H3,(H,22,23,24)
InChIKeyHPQUBARGDXQVCD-UHFFFAOYSA-N
XLogP3.43
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine (CID 112946259) is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine is CCN1CCN(c2cnnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The InChIKey is HPQUBARGDXQVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6/c1-2-25-5-7-26(8-6-25)14-10-21-24-15(23-14)22-13-9-11(16(18,19)20)3-4-12(13)17/h3-4,9-10H,2,5-8H2,1H3,(H,22,23,24).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine has a molecular weight of 386.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112946259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).