5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine

C18H15ClF3N5 — CID 112948179

IUPAC5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccccc1CNc1nncc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15ClF3N5/c1-11-4-2-3-5-12(11)9-23-17-26-16(10-24-27-17)25-13-6-7-15(19)14(8-13)18(20,21)22/h2-8,10H,9H2,1H3,(H2,23,25,26,27)
InChIKeyNFUAJPCUOSNZJH-UHFFFAOYSA-N
MW393.80 g/mol
LogP5.21
Rot. Bonds5

About 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine

5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112948179) has the molecular formula C18H15ClF3N5 and a molecular weight of 393.80 g/mol. Its IUPAC name is 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112948179
Molecular FormulaC18H15ClF3N5
Molecular Weight393.80 g/mol
Exact Mass393.10
IUPAC Name5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccccc1CNc1nncc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15ClF3N5/c1-11-4-2-3-5-12(11)9-23-17-26-16(10-24-27-17)25-13-6-7-15(19)14(8-13)18(20,21)22/h2-8,10H,9H2,1H3,(H2,23,25,26,27)
InChIKeyNFUAJPCUOSNZJH-UHFFFAOYSA-N
XLogP5.21
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.80
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(2-chlorophenyl)methyl]-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950381
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944687
N-[3-[[3-[(2-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112948149
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967106
3-N-(3,4-difluorophenyl)-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948029
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943826
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950390
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946107
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946460
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112926975
5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
5-N-(3,4-dichlorophenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938670

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112948179) is 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is Cc1ccccc1CNc1nncc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is NFUAJPCUOSNZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5/c1-11-4-2-3-5-12(11)9-23-17-26-16(10-24-27-17)25-13-6-7-15(19)14(8-13)18(20,21)22/h2-8,10H,9H2,1H3,(H2,23,25,26,27).
What are the key properties of 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 393.80 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112948179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).