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

C14H18FN5 — CID 112950065

IUPAC5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)Nc1cnnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C14H18FN5/c1-14(2,3)19-12-9-17-20-13(18-12)16-8-10-4-6-11(15)7-5-10/h4-7,9H,8H2,1-3H3,(H2,16,18,19,20)
InChIKeyNPAAAWQLPHPYMR-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.83
Rot. Bonds4

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

5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950065) has the molecular formula C14H18FN5 and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950065
Molecular FormulaC14H18FN5
Molecular Weight275.33 g/mol
Exact Mass275.15
IUPAC Name5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)Nc1cnnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C14H18FN5/c1-14(2,3)19-12-9-17-20-13(18-12)16-8-10-4-6-11(15)7-5-10/h4-7,9H,8H2,1-3H3,(H2,16,18,19,20)
InChIKeyNPAAAWQLPHPYMR-UHFFFAOYSA-N
XLogP2.83
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938520
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865
5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945429
3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950131
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
2-N-tert-butyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891399
5-N-tert-butyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938566
5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950108
3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950119
5-N-(2,4-difluorophenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948848
5-N-tert-butyl-3-N-butyl-1,2,4-triazine-3,5-diamine
CID 112940141
3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112950065) is 5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is CC(C)(C)Nc1cnnc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is NPAAAWQLPHPYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5/c1-14(2,3)19-12-9-17-20-13(18-12)16-8-10-4-6-11(15)7-5-10/h4-7,9H,8H2,1-3H3,(H2,16,18,19,20).
What are the key properties of 5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 275.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).