3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole

C13H15ClFN3OS — CID 91757406

IUPAC3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCCCCl)n2C)cc1F
InChIInChI=1S/C13H15ClFN3OS/c1-18-12(16-17-13(18)20-7-3-6-14)9-4-5-11(19-2)10(15)8-9/h4-5,8H,3,6-7H2,1-2H3
InChIKeyYGXPCTZTFTXWMJ-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.35
Rot. Bonds6

About 3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole

3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 91757406) has the molecular formula C13H15ClFN3OS and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID91757406
Molecular FormulaC13H15ClFN3OS
Molecular Weight315.80 g/mol
Exact Mass315.06
IUPAC Name3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCCCCl)n2C)cc1F
InChIInChI=1S/C13H15ClFN3OS/c1-18-12(16-17-13(18)20-7-3-6-14)9-4-5-11(19-2)10(15)8-9/h4-5,8H,3,6-7H2,1-2H3
InChIKeyYGXPCTZTFTXWMJ-UHFFFAOYSA-N
XLogP3.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91755736
4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 121304625
5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
CID 44627895
3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1257445
3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757471
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 110922476
2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
CID 2984470
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole (CID 91757406) is 3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole is COc1ccc(-c2nnc(SCCCCl)n2C)cc1F.
What is the InChIKey of 3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is YGXPCTZTFTXWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3OS/c1-18-12(16-17-13(18)20-7-3-6-14)9-4-5-11(19-2)10(15)8-9/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole?
3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 315.80 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 91757406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).