1-ethyl-4-(sulfanyloxymethyl)triazole

C5H9N3OS — CID 177230256

IUPAC1-ethyl-4-(sulfanyloxymethyl)triazole
SMILESCCn1cc(COS)nn1
InChIInChI=1S/C5H9N3OS/c1-2-8-3-5(4-9-10)6-7-8/h3,10H,2,4H2,1H3
InChIKeyZQFCUZCSQHBDCK-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.66
Rot. Bonds3

About 1-ethyl-4-(sulfanyloxymethyl)triazole

1-ethyl-4-(sulfanyloxymethyl)triazole (PubChem CID 177230256) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is 1-ethyl-4-(sulfanyloxymethyl)triazole.

Molecular Properties

Compound Name1-ethyl-4-(sulfanyloxymethyl)triazole
PubChem CID177230256
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name1-ethyl-4-(sulfanyloxymethyl)triazole
SMILESCCn1cc(COS)nn1
InChIInChI=1S/C5H9N3OS/c1-2-8-3-5(4-9-10)6-7-8/h3,10H,2,4H2,1H3
InChIKeyZQFCUZCSQHBDCK-UHFFFAOYSA-N
XLogP0.66
TPSA39.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(1,4-diethyltriazole);ethane
CID 160569546
4-(bromomethyl)-1-ethyltriazole
CID 62400485
(1-ethyltriazol-4-yl)-[(1-ethyltriazol-4-yl)methoxy]methanol
CID 174734332
1-ethyl-4-(2-propoxyethyl)triazole
CID 162703060
(2S)-1-(1-ethyltriazol-4-yl)propan-2-amine
CID 125458566
1-(1-ethyltriazol-4-yl)-2-methylpropan-2-amine
CID 84765468
2-[2-(1-ethyltriazol-4-yl)ethoxy]ethanol
CID 155740435
1-[(1-ethyltriazol-4-yl)methyl]-3-methylpyrazol-4-amine
CID 165472533
1-ethyl-4-methyltriazole
CID 58612101
ethane;N'-[3-(1-ethyltriazol-4-yl)propyl]methanediamine
CID 155741144
1-(2,2-dimethylpropyl)-4-(ethoxymethyl)triazole
CID 137417176
2-(1-ethyltriazol-4-yl)ethanesulfonyl chloride
CID 84789431

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(sulfanyloxymethyl)triazole?
The IUPAC name of 1-ethyl-4-(sulfanyloxymethyl)triazole (CID 177230256) is 1-ethyl-4-(sulfanyloxymethyl)triazole.
What is the SMILES notation for 1-ethyl-4-(sulfanyloxymethyl)triazole?
The canonical SMILES for 1-ethyl-4-(sulfanyloxymethyl)triazole is CCn1cc(COS)nn1.
What is the InChIKey of 1-ethyl-4-(sulfanyloxymethyl)triazole?
The InChIKey is ZQFCUZCSQHBDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c1-2-8-3-5(4-9-10)6-7-8/h3,10H,2,4H2,1H3.
What are the key properties of 1-ethyl-4-(sulfanyloxymethyl)triazole?
1-ethyl-4-(sulfanyloxymethyl)triazole has a molecular weight of 159.21 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(sulfanyloxymethyl)triazole is sourced from PubChem (CID 177230256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).