3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole

C6H10FN3S — CID 131206964

IUPAC3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCCF
InChIInChI=1S/C6H10FN3S/c1-10-5-8-9-6(10)11-4-2-3-7/h5H,2-4H2,1H3
InChIKeyACBQKSDWMWIECT-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.27
Rot. Bonds4

About 3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole

3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 131206964) has the molecular formula C6H10FN3S and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID131206964
Molecular FormulaC6H10FN3S
Molecular Weight175.23 g/mol
Exact Mass175.06
IUPAC Name3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCCF
InChIInChI=1S/C6H10FN3S/c1-10-5-8-9-6(10)11-4-2-3-7/h5H,2-4H2,1H3
InChIKeyACBQKSDWMWIECT-UHFFFAOYSA-N
XLogP1.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine
CID 62578296
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine
CID 106808273
2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 65248710
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112781675
1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
CID 141181346
2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 79175697
2-amino-2-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 64807439
2-methyl-2-(methylamino)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol
CID 64806394
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 43413515
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylhexan-2-amine
CID 64650120

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole (CID 131206964) is 3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole is Cn1cnnc1SCCCF.
What is the InChIKey of 3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is ACBQKSDWMWIECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN3S/c1-10-5-8-9-6(10)11-4-2-3-7/h5H,2-4H2,1H3.
What are the key properties of 3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole?
3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 175.23 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 131206964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).