3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

C14H13FN4OS2 — CID 7300198

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(-c3cccs3)n2N)cc1F
InChIInChI=1S/C14H13FN4OS2/c1-20-11-5-4-9(7-10(11)15)8-22-14-18-17-13(19(14)16)12-3-2-6-21-12/h2-7H,8,16H2,1H3
InChIKeyDLJREFVZMMNIFI-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.16
Rot. Bonds5

About 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (PubChem CID 7300198) has the molecular formula C14H13FN4OS2 and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
PubChem CID7300198
Molecular FormulaC14H13FN4OS2
Molecular Weight336.42 g/mol
Exact Mass336.05
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(-c3cccs3)n2N)cc1F
InChIInChI=1S/C14H13FN4OS2/c1-20-11-5-4-9(7-10(11)15)8-22-14-18-17-13(19(14)16)12-3-2-6-21-12/h2-7H,8,16H2,1H3
InChIKeyDLJREFVZMMNIFI-UHFFFAOYSA-N
XLogP3.16
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 3163969
CID 3163969
CID 2486011
CID 2486011
CID 662824
CID 662824
CID 662977
CID 662977
CID 662589
CID 662589
CID 666433
CID 666433
CID 734284
CID 734284
CID 936197
CID 936197
CID 1482499
CID 1482499
CID 1781525
CID 1781525
CID 2611874
CID 2611874
CID 2988522
CID 2988522

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (CID 7300198) is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is COc1ccc(CSc2nnc(-c3cccs3)n2N)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The InChIKey is DLJREFVZMMNIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS2/c1-20-11-5-4-9(7-10(11)15)8-22-14-18-17-13(19(14)16)12-3-2-6-21-12/h2-7H,8,16H2,1H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine has a molecular weight of 336.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 7300198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).