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

C19H21FN6O — CID 58976436

IUPAC1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cccc(CN3CCOCC3)c2)nn1-c1ccccc1F
InChIInChI=1S/C19H21FN6O/c20-16-6-1-2-7-17(16)26-18(21)23-19(24-26)22-15-5-3-4-14(12-15)13-25-8-10-27-11-9-25/h1-7,12H,8-11,13H2,(H3,21,22,23,24)
InChIKeyKNSLLNJXPFUNRF-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.56
Rot. Bonds5

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

1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 58976436) has the molecular formula C19H21FN6O and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID58976436
Molecular FormulaC19H21FN6O
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cccc(CN3CCOCC3)c2)nn1-c1ccccc1F
InChIInChI=1S/C19H21FN6O/c20-16-6-1-2-7-17(16)26-18(21)23-19(24-26)22-15-5-3-4-14(12-15)13-25-8-10-27-11-9-25/h1-7,12H,8-11,13H2,(H3,21,22,23,24)
InChIKeyKNSLLNJXPFUNRF-UHFFFAOYSA-N
XLogP2.56
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.56
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-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine (CID 58976436) is 1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cccc(CN3CCOCC3)c2)nn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is KNSLLNJXPFUNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O/c20-16-6-1-2-7-17(16)26-18(21)23-19(24-26)22-15-5-3-4-14(12-15)13-25-8-10-27-11-9-25/h1-7,12H,8-11,13H2,(H3,21,22,23,24).
What are the key properties of 1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?
1-(2-fluorophenyl)-3-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 368.42 g/mol, XLogP of 2.56, 5 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-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).