3-benzylsulfanyl-1H-1,2,4-triazol-5-amine

C9H10N4S — CID 737272

IUPAC3-benzylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C9H10N4S/c10-8-11-9(13-12-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKeyNQJATJCXKYZVEL-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.68
Rot. Bonds3

About 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine

3-benzylsulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 737272) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID737272
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name3-benzylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C9H10N4S/c10-8-11-9(13-12-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKeyNQJATJCXKYZVEL-UHFFFAOYSA-N
XLogP1.68
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine (CID 737272) is 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2ccccc2)n[nH]1.
What is the InChIKey of 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is NQJATJCXKYZVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c10-8-11-9(13-12-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13).
What are the key properties of 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine?
3-benzylsulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 206.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 737272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).