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

C19H22FN7O — CID 24987305

IUPAC3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1-c1ccccn1
InChIInChI=1S/C19H22FN7O/c20-15-13-14(6-7-16(15)28-12-11-26-9-3-4-10-26)23-19-24-18(21)27(25-19)17-5-1-2-8-22-17/h1-2,5-8,13H,3-4,9-12H2,(H3,21,23,24,25)
InChIKeyKBRBXIZYOCIACM-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.60
Rot. Bonds7

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

3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 24987305) has the molecular formula C19H22FN7O and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID24987305
Molecular FormulaC19H22FN7O
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1-c1ccccn1
InChIInChI=1S/C19H22FN7O/c20-15-13-14(6-7-16(15)28-12-11-26-9-3-4-10-26)23-19-24-18(21)27(25-19)17-5-1-2-8-22-17/h1-2,5-8,13H,3-4,9-12H2,(H3,21,23,24,25)
InChIKeyKBRBXIZYOCIACM-UHFFFAOYSA-N
XLogP2.60
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 24987305) is 3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1-c1ccccn1.
What is the InChIKey of 3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is KBRBXIZYOCIACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O/c20-15-13-14(6-7-16(15)28-12-11-26-9-3-4-10-26)23-19-24-18(21)27(25-19)17-5-1-2-8-22-17/h1-2,5-8,13H,3-4,9-12H2,(H3,21,23,24,25).
What are the key properties of 3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 383.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).