2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one

C19H17FN6O2 — CID 139511041

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one
SMILESCc1c(-c2ccc3nonc3c2)cccc1-n1cnn(C/C(=C/F)CN)c1=O
InChIInChI=1S/C19H17FN6O2/c1-12-15(14-5-6-16-17(7-14)24-28-23-16)3-2-4-18(12)25-11-22-26(19(25)27)10-13(8-20)9-21/h2-8,11H,9-10,21H2,1H3/b13-8+
InChIKeyJAXHPHMUHNZAMB-MDWZMJQESA-N
MW380.38 g/mol
LogP2.36
Rot. Bonds5

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one (PubChem CID 139511041) has the molecular formula C19H17FN6O2 and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one
PubChem CID139511041
Molecular FormulaC19H17FN6O2
Molecular Weight380.38 g/mol
Exact Mass380.14
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one
SMILESCc1c(-c2ccc3nonc3c2)cccc1-n1cnn(C/C(=C/F)CN)c1=O
InChIInChI=1S/C19H17FN6O2/c1-12-15(14-5-6-16-17(7-14)24-28-23-16)3-2-4-18(12)25-11-22-26(19(25)27)10-13(8-20)9-21/h2-8,11H,9-10,21H2,1H3/b13-8+
InChIKeyJAXHPHMUHNZAMB-MDWZMJQESA-N
XLogP2.36
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one (CID 139511041) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one is Cc1c(-c2ccc3nonc3c2)cccc1-n1cnn(C/C(=C/F)CN)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one?
The InChIKey is JAXHPHMUHNZAMB-MDWZMJQESA-N. The full InChI is InChI=1S/C19H17FN6O2/c1-12-15(14-5-6-16-17(7-14)24-28-23-16)3-2-4-18(12)25-11-22-26(19(25)27)10-13(8-20)9-21/h2-8,11H,9-10,21H2,1H3/b13-8+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one has a molecular weight of 380.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139511041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).