2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C19H18FN7OS — CID 146195908

IUPAC2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc(-c4ncn[nH]4)cc3)s2)c1=O
InChIInChI=1S/C19H18FN7OS/c20-7-13(8-21)9-27-19(28)26(12-24-27)10-16-5-6-17(29-16)14-1-3-15(4-2-14)18-22-11-23-25-18/h1-7,11-12H,8-10,21H2,(H,22,23,25)/b13-7-
InChIKeyLQSKQTJWTDUCJQ-QPEQYQDCSA-N
MW411.47 g/mol
LogP2.42
Rot. Bonds7

About 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195908) has the molecular formula C19H18FN7OS and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195908
Molecular FormulaC19H18FN7OS
Molecular Weight411.47 g/mol
Exact Mass411.13
IUPAC Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc(-c4ncn[nH]4)cc3)s2)c1=O
InChIInChI=1S/C19H18FN7OS/c20-7-13(8-21)9-27-19(28)26(12-24-27)10-16-5-6-17(29-16)14-1-3-15(4-2-14)18-22-11-23-25-18/h1-7,11-12H,8-10,21H2,(H,22,23,25)/b13-7-
InChIKeyLQSKQTJWTDUCJQ-QPEQYQDCSA-N
XLogP2.42
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510674
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195849
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195850
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195894
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195928
tert-butyl N-[(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate
CID 153444131
tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate
CID 153444133
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 153607761
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 153607794
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 154597498
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928376
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928516

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195908) is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc(-c4ncn[nH]4)cc3)s2)c1=O.
What is the InChIKey of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is LQSKQTJWTDUCJQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H18FN7OS/c20-7-13(8-21)9-27-19(28)26(12-24-27)10-16-5-6-17(29-16)14-1-3-15(4-2-14)18-22-11-23-25-18/h1-7,11-12H,8-10,21H2,(H,22,23,25)/b13-7-.
What are the key properties of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 411.47 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).