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

C16H18ClF3N6 — CID 112946460

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine
SMILESCCN1CCN(c2nncc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C16H18ClF3N6/c1-2-25-5-7-26(8-6-25)15-23-14(10-21-24-15)22-11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H,22,23,24)
InChIKeyWFUBGVHPIWRVOX-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.43
Rot. Bonds4

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine (PubChem CID 112946460) has the molecular formula C16H18ClF3N6 and a molecular weight of 386.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine
PubChem CID112946460
Molecular FormulaC16H18ClF3N6
Molecular Weight386.81 g/mol
Exact Mass386.12
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine
SMILESCCN1CCN(c2nncc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C16H18ClF3N6/c1-2-25-5-7-26(8-6-25)15-23-14(10-21-24-15)22-11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H,22,23,24)
InChIKeyWFUBGVHPIWRVOX-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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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946107
3-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 112946426
3-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)-1,2,4-triazin-5-amine
CID 112946446
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946453
N-[4-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112946430
N-(3-chloro-4-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942109
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948179
3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112955393
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine
CID 112955407
ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957157
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112946259
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944687

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine (CID 112946460) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine is CCN1CCN(c2nncc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The InChIKey is WFUBGVHPIWRVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6/c1-2-25-5-7-26(8-6-25)15-23-14(10-21-24-15)22-11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H,22,23,24).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-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-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112946460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).