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

C10H13N5S — CID 4830930

IUPAC2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol
SMILESSCCNc1n[nH]c(Nc2ccccc2)n1
InChIInChI=1S/C10H13N5S/c16-7-6-11-9-13-10(15-14-9)12-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H3,11,12,13,14,15)
InChIKeyHXPPGUYIEGKTFN-UHFFFAOYSA-N
MW235.32 g/mol
LogP1.89
Rot. Bonds5

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

2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol (PubChem CID 4830930) has the molecular formula C10H13N5S and a molecular weight of 235.32 g/mol. Its IUPAC name is 2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol.

Molecular Properties

Compound Name2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol
PubChem CID4830930
Molecular FormulaC10H13N5S
Molecular Weight235.32 g/mol
Exact Mass235.09
IUPAC Name2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol
SMILESSCCNc1n[nH]c(Nc2ccccc2)n1
InChIInChI=1S/C10H13N5S/c16-7-6-11-9-13-10(15-14-9)12-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H3,11,12,13,14,15)
InChIKeyHXPPGUYIEGKTFN-UHFFFAOYSA-N
XLogP1.89
TPSA65.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 51.89
H-Bond Donors ≤ 54
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-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol?
The IUPAC name of 2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol (CID 4830930) is 2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol.
What is the SMILES notation for 2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol?
The canonical SMILES for 2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol is SCCNc1n[nH]c(Nc2ccccc2)n1.
What is the InChIKey of 2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol?
The InChIKey is HXPPGUYIEGKTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5S/c16-7-6-11-9-13-10(15-14-9)12-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H3,11,12,13,14,15).
What are the key properties of 2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol?
2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol has a molecular weight of 235.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilino-1H-1,2,4-triazol-3-yl)amino]ethanethiol is sourced from PubChem (CID 4830930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).