3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline

C15H15N5S — CID 79127892

IUPAC3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2nnnn2Cc2ccccc2)c1
InChIInChI=1S/C15H15N5S/c16-13-7-4-8-14(9-13)21-11-15-17-18-19-20(15)10-12-5-2-1-3-6-12/h1-9H,10-11,16H2
InChIKeyDCEIMLHLHHJIGK-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.60
Rot. Bonds5

About 3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline

3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 79127892) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID79127892
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2nnnn2Cc2ccccc2)c1
InChIInChI=1S/C15H15N5S/c16-13-7-4-8-14(9-13)21-11-15-17-18-19-20(15)10-12-5-2-1-3-6-12/h1-9H,10-11,16H2
InChIKeyDCEIMLHLHHJIGK-UHFFFAOYSA-N
XLogP2.60
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline (CID 79127892) is 3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline is Nc1cccc(SCc2nnnn2Cc2ccccc2)c1.
What is the InChIKey of 3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is DCEIMLHLHHJIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c16-13-7-4-8-14(9-13)21-11-15-17-18-19-20(15)10-12-5-2-1-3-6-12/h1-9H,10-11,16H2.
What are the key properties of 3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline?
3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 297.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79127892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).