5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione

C18H16N6S — CID 154056823

IUPAC5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione
SMILESCc1cccc(Cn2nnc(-c3cc(=S)n(-c4ccccc4)[nH]3)n2)c1
InChIInChI=1S/C18H16N6S/c1-13-6-5-7-14(10-13)12-23-21-18(19-22-23)16-11-17(25)24(20-16)15-8-3-2-4-9-15/h2-11,20H,12H2,1H3
InChIKeyWVOHMFCFXMMWTQ-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.55
Rot. Bonds4

About 5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione

5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione (PubChem CID 154056823) has the molecular formula C18H16N6S and a molecular weight of 348.44 g/mol. Its IUPAC name is 5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione
PubChem CID154056823
Molecular FormulaC18H16N6S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione
SMILESCc1cccc(Cn2nnc(-c3cc(=S)n(-c4ccccc4)[nH]3)n2)c1
InChIInChI=1S/C18H16N6S/c1-13-6-5-7-14(10-13)12-23-21-18(19-22-23)16-11-17(25)24(20-16)15-8-3-2-4-9-15/h2-11,20H,12H2,1H3
InChIKeyWVOHMFCFXMMWTQ-UHFFFAOYSA-N
XLogP3.55
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione?
The IUPAC name of 5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione (CID 154056823) is 5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione.
What is the SMILES notation for 5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione?
The canonical SMILES for 5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione is Cc1cccc(Cn2nnc(-c3cc(=S)n(-c4ccccc4)[nH]3)n2)c1.
What is the InChIKey of 5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione?
The InChIKey is WVOHMFCFXMMWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S/c1-13-6-5-7-14(10-13)12-23-21-18(19-22-23)16-11-17(25)24(20-16)15-8-3-2-4-9-15/h2-11,20H,12H2,1H3.
What are the key properties of 5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione?
5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione has a molecular weight of 348.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-methylphenyl)methyl]tetrazol-5-yl]-2-phenyl-1H-pyrazole-3-thione is sourced from PubChem (CID 154056823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).