1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C21H25FN6O — CID 69269795

IUPAC1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCCC3)cc2)nn1-c1ccccc1F
InChIInChI=1S/C21H25FN6O/c22-18-6-2-3-7-19(18)28-20(23)25-21(26-28)24-16-8-10-17(11-9-16)29-15-14-27-12-4-1-5-13-27/h2-3,6-11H,1,4-5,12-15H2,(H3,23,24,25,26)
InChIKeyKYTBFBZLYFXJDI-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.60
Rot. Bonds7

About 1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 69269795) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID69269795
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCCC3)cc2)nn1-c1ccccc1F
InChIInChI=1S/C21H25FN6O/c22-18-6-2-3-7-19(18)28-20(23)25-21(26-28)24-16-8-10-17(11-9-16)29-15-14-27-12-4-1-5-13-27/h2-3,6-11H,1,4-5,12-15H2,(H3,23,24,25,26)
InChIKeyKYTBFBZLYFXJDI-UHFFFAOYSA-N
XLogP3.60
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-Methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 23648023
2-[[4-(2-Phenoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 23648026
2-N-(4-methoxyphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 16721099
n3-(3-Fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(pyridin-2-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24987305
4-ethoxy-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 1158975
4-(2-fluorophenoxy)-N-(4-fluorophenyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine
CID 1259818
N2,N4-Bis(4-ethoxyphenyl)-6-(morpholin-4-YL)-1,3,5-triazine-2,4-diamine
CID 2921014
N-(4-ethoxyphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 16194317
(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-(4-ethoxy-phenyl)-amine
CID 1113669
N-(2-ethoxyphenyl)-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine
CID 24747173
N-(4-methoxyphenyl)-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine
CID 24747245
N-(4-Ethoxy-phenyl)-6-methoxy-N'-(2-morpholin-4-yl-ethyl)-[1,3,5]triazine-2,4-diamine
CID 652345

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 69269795) is 1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCCC3)cc2)nn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is KYTBFBZLYFXJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c22-18-6-2-3-7-19(18)28-20(23)25-21(26-28)24-16-8-10-17(11-9-16)29-15-14-27-12-4-1-5-13-27/h2-3,6-11H,1,4-5,12-15H2,(H3,23,24,25,26).
What are the key properties of 1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 396.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69269795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).