2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline

C14H10N6S — CID 107806544

IUPAC2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1-c1ccc2ncsc2c1
InChIInChI=1S/C14H10N6S/c15-11-4-2-1-3-10(11)14-17-18-19-20(14)9-5-6-12-13(7-9)21-8-16-12/h1-8H,15H2
InChIKeyPMHPMKGHJIXDLG-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.52
Rot. Bonds2

About 2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline

2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline (PubChem CID 107806544) has the molecular formula C14H10N6S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline
PubChem CID107806544
Molecular FormulaC14H10N6S
Molecular Weight294.34 g/mol
Exact Mass294.07
IUPAC Name2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1-c1ccc2ncsc2c1
InChIInChI=1S/C14H10N6S/c15-11-4-2-1-3-10(11)14-17-18-19-20(14)9-5-6-12-13(7-9)21-8-16-12/h1-8H,15H2
InChIKeyPMHPMKGHJIXDLG-UHFFFAOYSA-N
XLogP2.52
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline (CID 107806544) is 2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline is Nc1ccccc1-c1nnnn1-c1ccc2ncsc2c1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline?
The InChIKey is PMHPMKGHJIXDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6S/c15-11-4-2-1-3-10(11)14-17-18-19-20(14)9-5-6-12-13(7-9)21-8-16-12/h1-8H,15H2.
What are the key properties of 2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline?
2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline has a molecular weight of 294.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107806544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).