2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride

C20H22ClFN4O2S — CID 146195853

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)CCCO4)s2)c1=O
InChIInChI=1S/C20H21FN4O2S.ClH/c21-9-14(10-22)11-25-20(26)24(13-23-25)12-17-4-6-19(28-17)16-3-5-18-15(8-16)2-1-7-27-18;/h3-6,8-9,13H,1-2,7,10-12,22H2;1H/b14-9+;
InChIKeyHODJSQIVAHAJIP-KYIGKLDSSA-N
MW436.94 g/mol
LogP3.38
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 146195853) has the molecular formula C20H22ClFN4O2S and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
PubChem CID146195853
Molecular FormulaC20H22ClFN4O2S
Molecular Weight436.94 g/mol
Exact Mass436.11
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)CCCO4)s2)c1=O
InChIInChI=1S/C20H21FN4O2S.ClH/c21-9-14(10-22)11-25-20(26)24(13-23-25)12-17-4-6-19(28-17)16-3-5-18-15(8-16)2-1-7-27-18;/h3-6,8-9,13H,1-2,7,10-12,22H2;1H/b14-9+;
InChIKeyHODJSQIVAHAJIP-KYIGKLDSSA-N
XLogP3.38
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (CID 146195853) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride is Cl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)CCCO4)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is HODJSQIVAHAJIP-KYIGKLDSSA-N. The full InChI is InChI=1S/C20H21FN4O2S.ClH/c21-9-14(10-22)11-25-20(26)24(13-23-25)12-17-4-6-19(28-17)16-3-5-18-15(8-16)2-1-7-27-18;/h3-6,8-9,13H,1-2,7,10-12,22H2;1H/b14-9+;.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 436.94 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 146195853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).