4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole

C9H14F3N3OS — CID 71915074

IUPAC4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SC(C)C(F)(F)F
InChIInChI=1S/C9H14F3N3OS/c1-7(9(10,11)12)17-8-14-13-6-15(8)4-3-5-16-2/h6-7H,3-5H2,1-2H3
InChIKeyQGYZYISYEFHASR-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.36
Rot. Bonds6

About 4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole

4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole (PubChem CID 71915074) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole
PubChem CID71915074
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SC(C)C(F)(F)F
InChIInChI=1S/C9H14F3N3OS/c1-7(9(10,11)12)17-8-14-13-6-15(8)4-3-5-16-2/h6-7H,3-5H2,1-2H3
InChIKeyQGYZYISYEFHASR-UHFFFAOYSA-N
XLogP2.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole (CID 71915074) is 4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole is COCCCn1cnnc1SC(C)C(F)(F)F.
What is the InChIKey of 4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole?
The InChIKey is QGYZYISYEFHASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-7(9(10,11)12)17-8-14-13-6-15(8)4-3-5-16-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole?
4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole has a molecular weight of 269.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 71915074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).