4-benzylsulfanyltriazol-1-amine

C9H10N4S — CID 21423107

IUPAC4-benzylsulfanyltriazol-1-amine
SMILESNn1cc(SCc2ccccc2)nn1
InChIInChI=1S/C9H10N4S/c10-13-6-9(11-12-13)14-7-8-4-2-1-3-5-8/h1-6H,7,10H2
InChIKeyRKMKVPUGWYADSG-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.28
Rot. Bonds3

About 4-benzylsulfanyltriazol-1-amine

4-benzylsulfanyltriazol-1-amine (PubChem CID 21423107) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-benzylsulfanyltriazol-1-amine.

Molecular Properties

Compound Name4-benzylsulfanyltriazol-1-amine
PubChem CID21423107
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name4-benzylsulfanyltriazol-1-amine
SMILESNn1cc(SCc2ccccc2)nn1
InChIInChI=1S/C9H10N4S/c10-13-6-9(11-12-13)14-7-8-4-2-1-3-5-8/h1-6H,7,10H2
InChIKeyRKMKVPUGWYADSG-UHFFFAOYSA-N
XLogP1.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyltriazol-1-amine?
The IUPAC name of 4-benzylsulfanyltriazol-1-amine (CID 21423107) is 4-benzylsulfanyltriazol-1-amine.
What is the SMILES notation for 4-benzylsulfanyltriazol-1-amine?
The canonical SMILES for 4-benzylsulfanyltriazol-1-amine is Nn1cc(SCc2ccccc2)nn1.
What is the InChIKey of 4-benzylsulfanyltriazol-1-amine?
The InChIKey is RKMKVPUGWYADSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c10-13-6-9(11-12-13)14-7-8-4-2-1-3-5-8/h1-6H,7,10H2.
What are the key properties of 4-benzylsulfanyltriazol-1-amine?
4-benzylsulfanyltriazol-1-amine has a molecular weight of 206.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyltriazol-1-amine is sourced from PubChem (CID 21423107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).