4-(disulfanylmethyl)-2H-triazole

C3H5N3S2 — CID 170399700

IUPAC4-(disulfanylmethyl)-2H-triazole
SMILESSSCc1cn[nH]n1
InChIInChI=1S/C3H5N3S2/c7-8-2-3-1-4-6-5-3/h1,7H,2H2,(H,4,5,6)
InChIKeyFCBHINOPYDTFLO-UHFFFAOYSA-N
MW147.23 g/mol
LogP0.88
Rot. Bonds2

About 4-(disulfanylmethyl)-2H-triazole

4-(disulfanylmethyl)-2H-triazole (PubChem CID 170399700) has the molecular formula C3H5N3S2 and a molecular weight of 147.23 g/mol. Its IUPAC name is 4-(disulfanylmethyl)-2H-triazole.

Molecular Properties

Compound Name4-(disulfanylmethyl)-2H-triazole
PubChem CID170399700
Molecular FormulaC3H5N3S2
Molecular Weight147.23 g/mol
Exact Mass146.99
IUPAC Name4-(disulfanylmethyl)-2H-triazole
SMILESSSCc1cn[nH]n1
InChIInChI=1S/C3H5N3S2/c7-8-2-3-1-4-6-5-3/h1,7H,2H2,(H,4,5,6)
InChIKeyFCBHINOPYDTFLO-UHFFFAOYSA-N
XLogP0.88
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(disulfanylmethyl)-2H-triazole?
The IUPAC name of 4-(disulfanylmethyl)-2H-triazole (CID 170399700) is 4-(disulfanylmethyl)-2H-triazole.
What is the SMILES notation for 4-(disulfanylmethyl)-2H-triazole?
The canonical SMILES for 4-(disulfanylmethyl)-2H-triazole is SSCc1cn[nH]n1.
What is the InChIKey of 4-(disulfanylmethyl)-2H-triazole?
The InChIKey is FCBHINOPYDTFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3S2/c7-8-2-3-1-4-6-5-3/h1,7H,2H2,(H,4,5,6).
What are the key properties of 4-(disulfanylmethyl)-2H-triazole?
4-(disulfanylmethyl)-2H-triazole has a molecular weight of 147.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(disulfanylmethyl)-2H-triazole is sourced from PubChem (CID 170399700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).