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

C20H23FN6O — CID 68969666

IUPAC1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ccccc1F
InChIInChI=1S/C20H23FN6O/c21-17-5-1-2-6-18(17)27-19(22)24-20(25-27)23-15-7-9-16(10-8-15)28-14-13-26-11-3-4-12-26/h1-2,5-10H,3-4,11-14H2,(H3,22,23,24,25)
InChIKeyFBVVOHLXVIVTCD-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.21
Rot. Bonds7

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

1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 68969666) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID68969666
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ccccc1F
InChIInChI=1S/C20H23FN6O/c21-17-5-1-2-6-18(17)27-19(22)24-20(25-27)23-15-7-9-16(10-8-15)28-14-13-26-11-3-4-12-26/h1-2,5-10H,3-4,11-14H2,(H3,22,23,24,25)
InChIKeyFBVVOHLXVIVTCD-UHFFFAOYSA-N
XLogP3.21
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 68969666) is 1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is FBVVOHLXVIVTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c21-17-5-1-2-6-18(17)27-19(22)24-20(25-27)23-15-7-9-16(10-8-15)28-14-13-26-11-3-4-12-26/h1-2,5-10H,3-4,11-14H2,(H3,22,23,24,25).
What are the key properties of 1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(2-fluorophenyl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 382.44 g/mol, XLogP of 3.21, 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-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 68969666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).