4-(ethylsulfanylmethyl)-2H-triazole

C5H9N3S — CID 59154928

IUPAC4-(ethylsulfanylmethyl)-2H-triazole
SMILESCCSCc1cn[nH]n1
InChIInChI=1S/C5H9N3S/c1-2-9-4-5-3-6-8-7-5/h3H,2,4H2,1H3,(H,6,7,8)
InChIKeyDQBKKDKEDVKXEG-UHFFFAOYSA-N
MW143.22 g/mol
LogP1.06
Rot. Bonds3

About 4-(ethylsulfanylmethyl)-2H-triazole

4-(ethylsulfanylmethyl)-2H-triazole (PubChem CID 59154928) has the molecular formula C5H9N3S and a molecular weight of 143.22 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-2H-triazole.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-2H-triazole
PubChem CID59154928
Molecular FormulaC5H9N3S
Molecular Weight143.22 g/mol
Exact Mass143.05
IUPAC Name4-(ethylsulfanylmethyl)-2H-triazole
SMILESCCSCc1cn[nH]n1
InChIInChI=1S/C5H9N3S/c1-2-9-4-5-3-6-8-7-5/h3H,2,4H2,1H3,(H,6,7,8)
InChIKeyDQBKKDKEDVKXEG-UHFFFAOYSA-N
XLogP1.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-2H-triazole?
The IUPAC name of 4-(ethylsulfanylmethyl)-2H-triazole (CID 59154928) is 4-(ethylsulfanylmethyl)-2H-triazole.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-2H-triazole?
The canonical SMILES for 4-(ethylsulfanylmethyl)-2H-triazole is CCSCc1cn[nH]n1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-2H-triazole?
The InChIKey is DQBKKDKEDVKXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S/c1-2-9-4-5-3-6-8-7-5/h3H,2,4H2,1H3,(H,6,7,8).
What are the key properties of 4-(ethylsulfanylmethyl)-2H-triazole?
4-(ethylsulfanylmethyl)-2H-triazole has a molecular weight of 143.22 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-2H-triazole is sourced from PubChem (CID 59154928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).