1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid

C16H16F5N7O3S — CID 174211447

IUPAC1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid
SMILESCCn1cc(-c2csc(-n3nnn(CC(CN)=C(F)F)c3=O)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15F2N7OS.C2HF3O2/c1-2-21-6-11(5-18-21)9-3-12(25-8-9)23-14(24)22(19-20-23)7-10(4-17)13(15)16;3-2(4,5)1(6)7/h3,5-6,8H,2,4,7,17H2,1H3;(H,6,7)
InChIKeyHVXDNHHZFMMICD-UHFFFAOYSA-N
MW481.41 g/mol
LogP2.12
Rot. Bonds6

About 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid

1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 174211447) has the molecular formula C16H16F5N7O3S and a molecular weight of 481.41 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid
PubChem CID174211447
Molecular FormulaC16H16F5N7O3S
Molecular Weight481.41 g/mol
Exact Mass481.10
IUPAC Name1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid
SMILESCCn1cc(-c2csc(-n3nnn(CC(CN)=C(F)F)c3=O)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15F2N7OS.C2HF3O2/c1-2-21-6-11(5-18-21)9-3-12(25-8-9)23-14(24)22(19-20-23)7-10(4-17)13(15)16;3-2(4,5)1(6)7/h3,5-6,8H,2,4,7,17H2,1H3;(H,6,7)
InChIKeyHVXDNHHZFMMICD-UHFFFAOYSA-N
XLogP2.12
TPSA133.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid 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

1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid
CID 174211781
1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one
CID 166044501
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 174211128
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928420
5-[4-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]phenyl]-1-ethylpyridin-2-one
CID 166044447
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928495
6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
CID 174211990
6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
CID 154983584
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
4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid
CID 175954084
[6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate
CID 154983585
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928351

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid (CID 174211447) is 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid is CCn1cc(-c2csc(-n3nnn(CC(CN)=C(F)F)c3=O)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is HVXDNHHZFMMICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N7OS.C2HF3O2/c1-2-21-6-11(5-18-21)9-3-12(25-8-9)23-14(24)22(19-20-23)7-10(4-17)13(15)16;3-2(4,5)1(6)7/h3,5-6,8H,2,4,7,17H2,1H3;(H,6,7).
What are the key properties of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid?
1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 481.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174211447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).