2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione

C17H14FN7O2S — CID 90028911

IUPAC2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
SMILESO=[N+]([O-])c1ccc(CN2NNN=C2c2c[nH]n(-c3ccc(F)cc3)c2=S)cc1
InChIInChI=1S/C17H14FN7O2S/c18-12-3-7-13(8-4-12)24-17(28)15(9-19-24)16-20-21-22-23(16)10-11-1-5-14(6-2-11)25(26)27/h1-9,19,21-22H,10H2
InChIKeyGITHYJWHPTZAPK-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.77
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione

2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione (PubChem CID 90028911) has the molecular formula C17H14FN7O2S and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
PubChem CID90028911
Molecular FormulaC17H14FN7O2S
Molecular Weight399.41 g/mol
Exact Mass399.09
IUPAC Name2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
SMILESO=[N+]([O-])c1ccc(CN2NNN=C2c2c[nH]n(-c3ccc(F)cc3)c2=S)cc1
InChIInChI=1S/C17H14FN7O2S/c18-12-3-7-13(8-4-12)24-17(28)15(9-19-24)16-20-21-22-23(16)10-11-1-5-14(6-2-11)25(26)27/h1-9,19,21-22H,10H2
InChIKeyGITHYJWHPTZAPK-UHFFFAOYSA-N
XLogP2.77
TPSA103.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole
CID 90033024
1-(4-nitrophenyl)-2H-tetrazole-5-thione
CID 141382475
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
(5E)-1-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1311995
2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369426
3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111105
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580675
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 15159730
bis[(4-nitrophenyl)methyl]-oxophosphanium
CID 22169102

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
The IUPAC name of 2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione (CID 90028911) is 2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
The canonical SMILES for 2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione is O=[N+]([O-])c1ccc(CN2NNN=C2c2c[nH]n(-c3ccc(F)cc3)c2=S)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
The InChIKey is GITHYJWHPTZAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7O2S/c18-12-3-7-13(8-4-12)24-17(28)15(9-19-24)16-20-21-22-23(16)10-11-1-5-14(6-2-11)25(26)27/h1-9,19,21-22H,10H2.
What are the key properties of 2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione has a molecular weight of 399.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione is sourced from PubChem (CID 90028911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).