2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol

C11H15N5S — CID 54205026

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol
SMILESNc1nc(N(CCS)Cc2ccccc2)n[nH]1
InChIInChI=1S/C11H15N5S/c12-10-13-11(15-14-10)16(6-7-17)8-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H3,12,13,14,15)
InChIKeyPRXOHXHNCHZCOZ-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.32
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol

2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol (PubChem CID 54205026) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol
PubChem CID54205026
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol
SMILESNc1nc(N(CCS)Cc2ccccc2)n[nH]1
InChIInChI=1S/C11H15N5S/c12-10-13-11(15-14-10)16(6-7-17)8-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H3,12,13,14,15)
InChIKeyPRXOHXHNCHZCOZ-UHFFFAOYSA-N
XLogP1.32
TPSA70.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol (CID 54205026) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol is Nc1nc(N(CCS)Cc2ccccc2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol?
The InChIKey is PRXOHXHNCHZCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c12-10-13-11(15-14-10)16(6-7-17)8-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H3,12,13,14,15).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol?
2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol has a molecular weight of 249.34 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)-benzylamino]ethanethiol is sourced from PubChem (CID 54205026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).