6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride

C20H22ClN5O3S — CID 159718684

IUPAC6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESC/C=C(/CN)Cn1ncn(Cc2ccc(-c3ccc4c(c3)NC(=O)CO4)s2)c1=O.Cl
InChIInChI=1S/C20H21N5O3S.ClH/c1-2-13(8-21)9-25-20(27)24(12-22-25)10-15-4-6-18(29-15)14-3-5-17-16(7-14)23-19(26)11-28-17;/h2-7,12H,8-11,21H2,1H3,(H,23,26);1H/b13-2-;
InChIKeySOQBVBKTKMQLNB-VDAXWUGKSA-N
MW447.95 g/mol
LogP2.48
Rot. Bonds6

About 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride

6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 159718684) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID159718684
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESC/C=C(/CN)Cn1ncn(Cc2ccc(-c3ccc4c(c3)NC(=O)CO4)s2)c1=O.Cl
InChIInChI=1S/C20H21N5O3S.ClH/c1-2-13(8-21)9-25-20(27)24(12-22-25)10-15-4-6-18(29-15)14-3-5-17-16(7-14)23-19(26)11-28-17;/h2-7,12H,8-11,21H2,1H3,(H,23,26);1H/b13-2-;
InChIKeySOQBVBKTKMQLNB-VDAXWUGKSA-N
XLogP2.48
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride with MolForge

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Related Compounds

6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
CID 154983598
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159077746
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
CID 146195854
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195938
7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
CID 154983520
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195736
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195697
6-[5-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]ethyl]thiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 139512934
6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one
CID 84761603
[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175061522
1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride
CID 175972804
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one
CID 166044467

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride (CID 159718684) is 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride is C/C=C(/CN)Cn1ncn(Cc2ccc(-c3ccc4c(c3)NC(=O)CO4)s2)c1=O.Cl.
What is the InChIKey of 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is SOQBVBKTKMQLNB-VDAXWUGKSA-N. The full InChI is InChI=1S/C20H21N5O3S.ClH/c1-2-13(8-21)9-25-20(27)24(12-22-25)10-15-4-6-18(29-15)14-3-5-17-16(7-14)23-19(26)11-28-17;/h2-7,12H,8-11,21H2,1H3,(H,23,26);1H/b13-2-;.
What are the key properties of 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride?
6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 447.95 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 159718684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).