2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride

C17H17ClFN5O — CID 139511102

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3cccnc3)c2)c1=O
InChIInChI=1S/C17H16FN5O.ClH/c18-8-13(9-19)11-23-17(24)22(12-21-23)16-5-1-3-14(7-16)15-4-2-6-20-10-15;/h1-8,10,12H,9,11,19H2;1H/b13-8+;
InChIKeyFHTHSCFVCJAAFC-FNXZNAJJSA-N
MW361.81 g/mol
LogP2.33
Rot. Bonds5

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride (PubChem CID 139511102) has the molecular formula C17H17ClFN5O and a molecular weight of 361.81 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride
PubChem CID139511102
Molecular FormulaC17H17ClFN5O
Molecular Weight361.81 g/mol
Exact Mass361.11
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3cccnc3)c2)c1=O
InChIInChI=1S/C17H16FN5O.ClH/c18-8-13(9-19)11-23-17(24)22(12-21-23)16-5-1-3-14(7-16)15-4-2-6-20-10-15;/h1-8,10,12H,9,11,19H2;1H/b13-8+;
InChIKeyFHTHSCFVCJAAFC-FNXZNAJJSA-N
XLogP2.33
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride (CID 139511102) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride is Cl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3cccnc3)c2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is FHTHSCFVCJAAFC-FNXZNAJJSA-N. The full InChI is InChI=1S/C17H16FN5O.ClH/c18-8-13(9-19)11-23-17(24)22(12-21-23)16-5-1-3-14(7-16)15-4-2-6-20-10-15;/h1-8,10,12H,9,11,19H2;1H/b13-8+;.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 361.81 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 139511102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).