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

C13H16FN5 — CID 112938321

IUPAC3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
SMILESCCCNc1cnnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H16FN5/c1-2-7-15-12-9-17-19-13(18-12)16-8-10-3-5-11(14)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,15,16,18,19)
InChIKeyRISHCSOEPKKGID-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.44
Rot. Bonds6

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

3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine (PubChem CID 112938321) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
PubChem CID112938321
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
SMILESCCCNc1cnnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H16FN5/c1-2-7-15-12-9-17-19-13(18-12)16-8-10-3-5-11(14)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,15,16,18,19)
InChIKeyRISHCSOEPKKGID-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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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine (CID 112938321) is 3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine is CCCNc1cnnc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine?
The InChIKey is RISHCSOEPKKGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c1-2-7-15-12-9-17-19-13(18-12)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 3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine?
3-N-[(4-fluorophenyl)methyl]-5-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 3-N-[(4-fluorophenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).