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

C21H22F2N4O2S — CID 160651172

IUPAC2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCc1c(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)ccc2c1CCCO2
InChIInChI=1S/C21H22F2N4O2S/c1-13-16-3-2-8-29-18(16)6-5-17(13)19-7-4-15(30-19)11-26-12-25-27(21(26)28)10-14(9-24)20(22)23/h4-7,12H,2-3,8-11,24H2,1H3
InChIKeyRKLAGZMTVGQRLY-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.56
Rot. Bonds6

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

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 160651172) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID160651172
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCc1c(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)ccc2c1CCCO2
InChIInChI=1S/C21H22F2N4O2S/c1-13-16-3-2-8-29-18(16)6-5-17(13)19-7-4-15(30-19)11-26-12-25-27(21(26)28)10-14(9-24)20(22)23/h4-7,12H,2-3,8-11,24H2,1H3
InChIKeyRKLAGZMTVGQRLY-UHFFFAOYSA-N
XLogP3.56
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 117998848
CID 117998848
CID 122468719
CID 122468719
CID 122503395
CID 122503395
CID 139510923
CID 139510923
CID 139510992
CID 139510992
CID 146195690
CID 146195690
CID 146195759
CID 146195759
CID 146195854
CID 146195854
CID 146195865
CID 146195865
CID 146195927
CID 146195927
CID 158566880
CID 158566880
CID 146195692
CID 146195692

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 160651172) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is Cc1c(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)ccc2c1CCCO2.
What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is RKLAGZMTVGQRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-13-16-3-2-8-29-18(16)6-5-17(13)19-7-4-15(30-19)11-26-12-25-27(21(26)28)10-14(9-24)20(22)23/h4-7,12H,2-3,8-11,24H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 432.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 160651172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).