2-sulfanyl-1,3-dihydrobenzotriazole

C6H7N3S — CID 57041779

IUPAC2-sulfanyl-1,3-dihydrobenzotriazole
SMILESSN1Nc2ccccc2N1
InChIInChI=1S/C6H7N3S/c10-9-7-5-3-1-2-4-6(5)8-9/h1-4,7-8,10H
InChIKeyWPWTWTUCFXTJGC-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.50
Rot. Bonds

About 2-sulfanyl-1,3-dihydrobenzotriazole

2-sulfanyl-1,3-dihydrobenzotriazole (PubChem CID 57041779) has the molecular formula C6H7N3S and a molecular weight of 153.21 g/mol. Its IUPAC name is 2-sulfanyl-1,3-dihydrobenzotriazole.

Molecular Properties

Compound Name2-sulfanyl-1,3-dihydrobenzotriazole
PubChem CID57041779
Molecular FormulaC6H7N3S
Molecular Weight153.21 g/mol
Exact Mass153.04
IUPAC Name2-sulfanyl-1,3-dihydrobenzotriazole
SMILESSN1Nc2ccccc2N1
InChIInChI=1S/C6H7N3S/c10-9-7-5-3-1-2-4-6(5)8-9/h1-4,7-8,10H
InChIKeyWPWTWTUCFXTJGC-UHFFFAOYSA-N
XLogP1.50
TPSA27.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-1,3-dihydrobenzotriazole?
The IUPAC name of 2-sulfanyl-1,3-dihydrobenzotriazole (CID 57041779) is 2-sulfanyl-1,3-dihydrobenzotriazole.
What is the SMILES notation for 2-sulfanyl-1,3-dihydrobenzotriazole?
The canonical SMILES for 2-sulfanyl-1,3-dihydrobenzotriazole is SN1Nc2ccccc2N1.
What is the InChIKey of 2-sulfanyl-1,3-dihydrobenzotriazole?
The InChIKey is WPWTWTUCFXTJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3S/c10-9-7-5-3-1-2-4-6(5)8-9/h1-4,7-8,10H.
What are the key properties of 2-sulfanyl-1,3-dihydrobenzotriazole?
2-sulfanyl-1,3-dihydrobenzotriazole has a molecular weight of 153.21 g/mol, XLogP of 1.50, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-1,3-dihydrobenzotriazole is sourced from PubChem (CID 57041779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).