5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine

C16H12ClF2N5 — CID 112966183

IUPAC5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1cnnc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C16H12ClF2N5/c1-9-11(17)3-2-4-13(9)21-15-8-20-24-16(23-15)22-14-6-5-10(18)7-12(14)19/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyBAZNJLSROPBEAT-UHFFFAOYSA-N
MW347.76 g/mol
LogP4.60
Rot. Bonds4

About 5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine

5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966183) has the molecular formula C16H12ClF2N5 and a molecular weight of 347.76 g/mol. Its IUPAC name is 5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966183
Molecular FormulaC16H12ClF2N5
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1cnnc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C16H12ClF2N5/c1-9-11(17)3-2-4-13(9)21-15-8-20-24-16(23-15)22-14-6-5-10(18)7-12(14)19/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyBAZNJLSROPBEAT-UHFFFAOYSA-N
XLogP4.60
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N,5-N-bis(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969398
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
5-N-(3-chloro-2-methylphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961869
5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950108
3-N-(2-bromophenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966177
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966781
5-N-(2,4-difluorophenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964736
3-N-(5-chloro-2-methoxyphenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966148
5-N-(2,4-difluorophenyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969359
5-N-(3-chloro-2-methylphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949785
3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966212
3-N-(2,4-difluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964941

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112966183) is 5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine is Cc1c(Cl)cccc1Nc1cnnc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of 5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BAZNJLSROPBEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N5/c1-9-11(17)3-2-4-13(9)21-15-8-20-24-16(23-15)22-14-6-5-10(18)7-12(14)19/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 347.76 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).