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

C20H22FN5O — CID 112953842

IUPAC3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccccc1Nc1cnnc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C20H22FN5O/c1-14(2)27-18-6-4-3-5-17(18)24-19-13-23-26-20(25-19)22-12-11-15-7-9-16(21)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H2,22,24,25,26)
InChIKeyLFBUYVTZKXTOOV-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.20
Rot. Bonds8

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

3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112953842) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112953842
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccccc1Nc1cnnc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C20H22FN5O/c1-14(2)27-18-6-4-3-5-17(18)24-19-13-23-26-20(25-19)22-12-11-15-7-9-16(21)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H2,22,24,25,26)
InChIKeyLFBUYVTZKXTOOV-UHFFFAOYSA-N
XLogP4.20
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112949963
5-N-(2-ethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953811
3-N-(2-methoxyethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943601
6-N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112874066
5-N-(2-ethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954508
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956258
3-N-(2-ethylphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953682
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951509
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956071
5-N-(2-propan-2-yloxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967777
3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950162
5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953818

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112953842) is 3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is CC(C)Oc1ccccc1Nc1cnnc(NCCc2ccc(F)cc2)n1.
What is the InChIKey of 3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LFBUYVTZKXTOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-14(2)27-18-6-4-3-5-17(18)24-19-13-23-26-20(25-19)22-12-11-15-7-9-16(21)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 367.43 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).