1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione

C14H11ClN4S — CID 71397789

IUPAC1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione
SMILESS=c1n(Cc2ccccc2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN4S/c15-12-6-8-13(9-7-12)19-14(20)18(16-17-19)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyDATMYHOIOWPPEV-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.50
Rot. Bonds3

About 1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione

1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione (PubChem CID 71397789) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione.

Molecular Properties

Compound Name1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione
PubChem CID71397789
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione
SMILESS=c1n(Cc2ccccc2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN4S/c15-12-6-8-13(9-7-12)19-14(20)18(16-17-19)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyDATMYHOIOWPPEV-UHFFFAOYSA-N
XLogP3.50
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione?
The IUPAC name of 1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione (CID 71397789) is 1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione.
What is the SMILES notation for 1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione?
The canonical SMILES for 1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione is S=c1n(Cc2ccccc2)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione?
The InChIKey is DATMYHOIOWPPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c15-12-6-8-13(9-7-12)19-14(20)18(16-17-19)10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione?
1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione has a molecular weight of 302.79 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione is sourced from PubChem (CID 71397789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).