3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine

C15H20FN5 — CID 112940107

IUPAC3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1nncc(NCCc2ccccc2F)n1
InChIInChI=1S/C15H20FN5/c1-2-3-9-18-15-20-14(11-19-21-15)17-10-8-12-6-4-5-7-13(12)16/h4-7,11H,2-3,8-10H2,1H3,(H2,17,18,20,21)
InChIKeyNIDOAIBXBVNLRK-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.88
Rot. Bonds8

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

3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112940107) has the molecular formula C15H20FN5 and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112940107
Molecular FormulaC15H20FN5
Molecular Weight289.36 g/mol
Exact Mass289.17
IUPAC Name3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1nncc(NCCc2ccccc2F)n1
InChIInChI=1S/C15H20FN5/c1-2-3-9-18-15-20-14(11-19-21-15)17-10-8-12-6-4-5-7-13(12)16/h4-7,11H,2-3,8-10H2,1H3,(H2,17,18,20,21)
InChIKeyNIDOAIBXBVNLRK-UHFFFAOYSA-N
XLogP2.88
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949746
5-N-[(2-fluorophenyl)methyl]-3-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949584
3-N-[2-(2-fluorophenyl)ethyl]-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949549
3-N-tert-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953397
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953383
3-N-(2,6-difluorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953498
3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953432
5-N-[2-(2-fluorophenyl)ethyl]-3-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953381
3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437
5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953428
3-N-(2-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953431
3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953468

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112940107) is 3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is CCCCNc1nncc(NCCc2ccccc2F)n1.
What is the InChIKey of 3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is NIDOAIBXBVNLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5/c1-2-3-9-18-15-20-14(11-19-21-15)17-10-8-12-6-4-5-7-13(12)16/h4-7,11H,2-3,8-10H2,1H3,(H2,17,18,20,21).
What are the key properties of 3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 289.36 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).