4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione

C12H14FN3OS — CID 114840151

IUPAC4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C12H14FN3OS/c1-3-4-11-14-15-12(18)16(11)8-5-6-9(13)10(7-8)17-2/h5-7H,3-4H2,1-2H3,(H,15,18)
InChIKeyFMDPPPOUWHTZRR-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.03
Rot. Bonds4

About 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 114840151) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID114840151
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C12H14FN3OS/c1-3-4-11-14-15-12(18)16(11)8-5-6-9(13)10(7-8)17-2/h5-7H,3-4H2,1-2H3,(H,15,18)
InChIKeyFMDPPPOUWHTZRR-UHFFFAOYSA-N
XLogP3.03
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 62812005
3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 114840887
4-(3,4-dichlorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 17372157
4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 63334890
4-(3-ethyl-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114250415
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 17371642
4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 113399778
4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile
CID 65485148
4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione
CID 141062737
4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2732211
4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114260592
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 22830982

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 114840151) is 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1-c1ccc(F)c(OC)c1.
What is the InChIKey of 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FMDPPPOUWHTZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-3-4-11-14-15-12(18)16(11)8-5-6-9(13)10(7-8)17-2/h5-7H,3-4H2,1-2H3,(H,15,18).
What are the key properties of 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 267.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114840151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).