N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine

C21H22F2N6 — CID 112957453

IUPACN-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
SMILESCc1cccc(N2CCN(c3cnnc(Nc4ccc(F)c(F)c4)n3)CC2)c1C
InChIInChI=1S/C21H22F2N6/c1-14-4-3-5-19(15(14)2)28-8-10-29(11-9-28)20-13-24-27-21(26-20)25-16-6-7-17(22)18(23)12-16/h3-7,12-13H,8-11H2,1-2H3,(H,25,26,27)
InChIKeyPSGWWGOLIFWQJW-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.84
Rot. Bonds4

About N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine

N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine (PubChem CID 112957453) has the molecular formula C21H22F2N6 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
PubChem CID112957453
Molecular FormulaC21H22F2N6
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
SMILESCc1cccc(N2CCN(c3cnnc(Nc4ccc(F)c(F)c4)n3)CC2)c1C
InChIInChI=1S/C21H22F2N6/c1-14-4-3-5-19(15(14)2)28-8-10-29(11-9-28)20-13-24-27-21(26-20)25-16-6-7-17(22)18(23)12-16/h3-7,12-13H,8-11H2,1-2H3,(H,25,26,27)
InChIKeyPSGWWGOLIFWQJW-UHFFFAOYSA-N
XLogP3.84
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylphenyl)-1,2,4-triazin-3-amine
CID 112957426
N-(3,4-difluorophenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941993
N-(4-chlorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957601
3-N-(3,4-difluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963894
N-(5-chloro-2-methylphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957603
N-(3,4-difluorophenyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112960699
N-(3,4-dimethylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941132
N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957610
N-(3-methoxyphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957363
N-(3-methylphenyl)-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957221
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine
CID 112945291
N-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945868

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine (CID 112957453) is N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine is Cc1cccc(N2CCN(c3cnnc(Nc4ccc(F)c(F)c4)n3)CC2)c1C.
What is the InChIKey of N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The InChIKey is PSGWWGOLIFWQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6/c1-14-4-3-5-19(15(14)2)28-8-10-29(11-9-28)20-13-24-27-21(26-20)25-16-6-7-17(22)18(23)12-16/h3-7,12-13H,8-11H2,1-2H3,(H,25,26,27).
What are the key properties of N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine has a molecular weight of 396.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112957453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).