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

C12H13F2N5 — CID 112938487

IUPAC3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
SMILESCCCNc1cnnc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H13F2N5/c1-2-5-15-11-7-16-19-12(18-11)17-8-3-4-9(13)10(14)6-8/h3-4,6-7H,2,5H2,1H3,(H2,15,17,18,19)
InChIKeySWELWLOVEWXDSD-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.72
Rot. Bonds5

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

3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine (PubChem CID 112938487) has the molecular formula C12H13F2N5 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
PubChem CID112938487
Molecular FormulaC12H13F2N5
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
SMILESCCCNc1cnnc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H13F2N5/c1-2-5-15-11-7-16-19-12(18-11)17-8-3-4-9(13)10(14)6-8/h3-4,6-7H,2,5H2,1H3,(H2,15,17,18,19)
InChIKeySWELWLOVEWXDSD-UHFFFAOYSA-N
XLogP2.72
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(3,4-difluorophenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963384
5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112938485
3-N-(3,4-difluorophenyl)-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948029
5-N-propyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938432
5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969226
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939963
5-N-(3,4-difluorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939083
5-N-(3-bromophenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969169
5-N-cyclopentyl-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941612

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine (CID 112938487) is 3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine is CCCNc1cnnc(Nc2ccc(F)c(F)c2)n1.
What is the InChIKey of 3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine?
The InChIKey is SWELWLOVEWXDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5/c1-2-5-15-11-7-16-19-12(18-11)17-8-3-4-9(13)10(14)6-8/h3-4,6-7H,2,5H2,1H3,(H2,15,17,18,19).
What are the key properties of 3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine?
3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine has a molecular weight of 265.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).