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

C17H17FN4O2S2 — CID 18166835

IUPAC3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(CSc2nnc(-c3cccs3)n2CCC(N)=O)cc1F
InChIInChI=1S/C17H17FN4O2S2/c1-24-13-5-4-11(9-12(13)18)10-26-17-21-20-16(14-3-2-8-25-14)22(17)7-6-15(19)23/h2-5,8-9H,6-7,10H2,1H3,(H2,19,23)
InChIKeyWZGJVCSZTVIRRT-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.32
Rot. Bonds8

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

3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (PubChem CID 18166835) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
PubChem CID18166835
Molecular FormulaC17H17FN4O2S2
Molecular Weight392.48 g/mol
Exact Mass392.08
IUPAC Name3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(CSc2nnc(-c3cccs3)n2CCC(N)=O)cc1F
InChIInChI=1S/C17H17FN4O2S2/c1-24-13-5-4-11(9-12(13)18)10-26-17-21-20-16(14-3-2-8-25-14)22(17)7-6-15(19)23/h2-5,8-9H,6-7,10H2,1H3,(H2,19,23)
InChIKeyWZGJVCSZTVIRRT-UHFFFAOYSA-N
XLogP3.32
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[(3,5-dimethylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166838
3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18147049
4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 55356566
2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
CID 30283941
3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 33356125
3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18277860
2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293911
4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 112774848
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 137288234
3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 55516900

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (CID 18166835) is 3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is COc1ccc(CSc2nnc(-c3cccs3)n2CCC(N)=O)cc1F.
What is the InChIKey of 3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is WZGJVCSZTVIRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c1-24-13-5-4-11(9-12(13)18)10-26-17-21-20-16(14-3-2-8-25-14)22(17)7-6-15(19)23/h2-5,8-9H,6-7,10H2,1H3,(H2,19,23).
What are the key properties of 3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 392.48 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 18166835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).