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

C19H20N6O2S — CID 90028483

IUPAC2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
SMILESCOc1ccc(CN2NNN=C2c2c[nH]n(-c3ccc(OC)cc3)c2=S)cc1
InChIInChI=1S/C19H20N6O2S/c1-26-15-7-3-13(4-8-15)12-24-18(21-22-23-24)17-11-20-25(19(17)28)14-5-9-16(27-2)10-6-14/h3-11,20,22-23H,12H2,1-2H3
InChIKeyARRLZAULEOZNMU-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.74
Rot. Bonds6

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

2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione (PubChem CID 90028483) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
PubChem CID90028483
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
SMILESCOc1ccc(CN2NNN=C2c2c[nH]n(-c3ccc(OC)cc3)c2=S)cc1
InChIInChI=1S/C19H20N6O2S/c1-26-15-7-3-13(4-8-15)12-24-18(21-22-23-24)17-11-20-25(19(17)28)14-5-9-16(27-2)10-6-14/h3-11,20,22-23H,12H2,1-2H3
InChIKeyARRLZAULEOZNMU-UHFFFAOYSA-N
XLogP2.74
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
CID 90034148
5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 154466327
5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90030538
5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90029721
2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
CID 90028861
2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione
CID 63173440
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
2-[(4-methoxyphenyl)methyl]pyrazolidin-3-one
CID 105458883
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
(4-methoxyphenyl)(113C)methyl-trimethylsilane
CID 101034579

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
The IUPAC name of 2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione (CID 90028483) is 2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione is COc1ccc(CN2NNN=C2c2c[nH]n(-c3ccc(OC)cc3)c2=S)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
The InChIKey is ARRLZAULEOZNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-26-15-7-3-13(4-8-15)12-24-18(21-22-23-24)17-11-20-25(19(17)28)14-5-9-16(27-2)10-6-14/h3-11,20,22-23H,12H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione has a molecular weight of 396.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione is sourced from PubChem (CID 90028483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).