5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine

C13H16FN5 — CID 112938520

IUPAC5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
SMILESCCCNc1nncc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H16FN5/c1-2-7-15-13-18-12(9-17-19-13)16-8-10-3-5-11(14)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,15,16,18,19)
InChIKeyZZIOPVTWRJXAJF-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.44
Rot. Bonds6

About 5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine

5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine (PubChem CID 112938520) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
PubChem CID112938520
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
SMILESCCCNc1nncc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H16FN5/c1-2-7-15-13-18-12(9-17-19-13)16-8-10-3-5-11(14)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,15,16,18,19)
InChIKeyZZIOPVTWRJXAJF-UHFFFAOYSA-N
XLogP2.44
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865
5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950065
5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945429
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949950
3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
5-N-pentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938570
3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949944
5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939909
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950013
5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112949963
2-ethyl-4-N-[(4-fluorophenyl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80939677

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine (CID 112938520) is 5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine is CCCNc1nncc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine?
The InChIKey is ZZIOPVTWRJXAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c1-2-7-15-13-18-12(9-17-19-13)16-8-10-3-5-11(14)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,15,16,18,19).
What are the key properties of 5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine?
5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine has a molecular weight of 261.30 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).