5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole

C6H11N3OS — CID 131222680

IUPAC5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole
SMILESCOCC(C)Sc1ncn[nH]1
InChIInChI=1S/C6H11N3OS/c1-5(3-10-2)11-6-7-4-8-9-6/h4-5H,3H2,1-2H3,(H,7,8,9)
InChIKeyGNTWPHNVBXSQCQ-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.93
Rot. Bonds4

About 5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole

5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole (PubChem CID 131222680) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole
PubChem CID131222680
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole
SMILESCOCC(C)Sc1ncn[nH]1
InChIInChI=1S/C6H11N3OS/c1-5(3-10-2)11-6-7-4-8-9-6/h4-5H,3H2,1-2H3,(H,7,8,9)
InChIKeyGNTWPHNVBXSQCQ-UHFFFAOYSA-N
XLogP0.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole (CID 131222680) is 5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole is COCC(C)Sc1ncn[nH]1.
What is the InChIKey of 5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is GNTWPHNVBXSQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-5(3-10-2)11-6-7-4-8-9-6/h4-5H,3H2,1-2H3,(H,7,8,9).
What are the key properties of 5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole?
5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 173.24 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxypropan-2-ylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 131222680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).