5-(methoxymethylsulfanyl)-1H-1,2,4-triazole

C4H7N3OS — CID 21177764

IUPAC5-(methoxymethylsulfanyl)-1H-1,2,4-triazole
SMILESCOCSc1ncn[nH]1
InChIInChI=1S/C4H7N3OS/c1-8-3-9-4-5-2-6-7-4/h2H,3H2,1H3,(H,5,6,7)
InChIKeyCEJRHSQSBMAQJC-UHFFFAOYSA-N
MW145.19 g/mol
LogP0.50
Rot. Bonds3

About 5-(methoxymethylsulfanyl)-1H-1,2,4-triazole

5-(methoxymethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 21177764) has the molecular formula C4H7N3OS and a molecular weight of 145.19 g/mol. Its IUPAC name is 5-(methoxymethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(methoxymethylsulfanyl)-1H-1,2,4-triazole
PubChem CID21177764
Molecular FormulaC4H7N3OS
Molecular Weight145.19 g/mol
Exact Mass145.03
IUPAC Name5-(methoxymethylsulfanyl)-1H-1,2,4-triazole
SMILESCOCSc1ncn[nH]1
InChIInChI=1S/C4H7N3OS/c1-8-3-9-4-5-2-6-7-4/h2H,3H2,1H3,(H,5,6,7)
InChIKeyCEJRHSQSBMAQJC-UHFFFAOYSA-N
XLogP0.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate
CID 91662451
1H-1,2,4-triazol-5-ylsulfanylmethanamine
CID 67903702
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
(2S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 106933255
1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine
CID 107511261
6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine
CID 64621223
5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 43187871
N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine
CID 103068229
1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
CID 22414245
N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidamide
CID 71393351
5-(9-bromononylsulfanyl)-1H-1,2,4-triazole
CID 105343439
2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3,4-thiadiazole
CID 126988004

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(methoxymethylsulfanyl)-1H-1,2,4-triazole (CID 21177764) is 5-(methoxymethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(methoxymethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(methoxymethylsulfanyl)-1H-1,2,4-triazole is COCSc1ncn[nH]1.
What is the InChIKey of 5-(methoxymethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is CEJRHSQSBMAQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3OS/c1-8-3-9-4-5-2-6-7-4/h2H,3H2,1H3,(H,5,6,7).
What are the key properties of 5-(methoxymethylsulfanyl)-1H-1,2,4-triazole?
5-(methoxymethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 145.19 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 21177764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).