3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C14H11N5O2S — CID 69141836

IUPAC3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1sccc1Cc1ccncc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H11N5O2S/c20-11(13(21)14-16-18-19-17-14)8-12-10(3-6-22-12)7-9-1-4-15-5-2-9/h1-6H,7-8H2,(H,16,17,18,19)
InChIKeyKGBFOABACCQDFM-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.24
Rot. Bonds6

About 3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69141836) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69141836
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1sccc1Cc1ccncc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H11N5O2S/c20-11(13(21)14-16-18-19-17-14)8-12-10(3-6-22-12)7-9-1-4-15-5-2-9/h1-6H,7-8H2,(H,16,17,18,19)
InChIKeyKGBFOABACCQDFM-UHFFFAOYSA-N
XLogP1.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140745
3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141134
3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141108
1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione
CID 175238932
3-[5-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140086
3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140107
3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137790
3-[4-[(4-fluorophenyl)methyl]furan-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69142081
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138802
3-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139867
3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141043
N-methyl-N-pyridin-4-yl-2H-tetrazole-5-carboxamide
CID 106936756

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69141836) is 3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1sccc1Cc1ccncc1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is KGBFOABACCQDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-11(13(21)14-16-18-19-17-14)8-12-10(3-6-22-12)7-9-1-4-15-5-2-9/h1-6H,7-8H2,(H,16,17,18,19).
What are the key properties of 3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 313.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69141836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).