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

C19H22N4OS2 — CID 18147049

IUPAC3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
SMILESCC(C)c1ccc(CSc2nnc(-c3cccs3)n2CCC(N)=O)cc1
InChIInChI=1S/C19H22N4OS2/c1-13(2)15-7-5-14(6-8-15)12-26-19-22-21-18(16-4-3-11-25-16)23(19)10-9-17(20)24/h3-8,11,13H,9-10,12H2,1-2H3,(H2,20,24)
InChIKeyAOAIINNYWDBXGT-UHFFFAOYSA-N
MW386.55 g/mol
LogP4.30
Rot. Bonds8

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

3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (PubChem CID 18147049) has the molecular formula C19H22N4OS2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
PubChem CID18147049
Molecular FormulaC19H22N4OS2
Molecular Weight386.55 g/mol
Exact Mass386.12
IUPAC Name3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
SMILESCC(C)c1ccc(CSc2nnc(-c3cccs3)n2CCC(N)=O)cc1
InChIInChI=1S/C19H22N4OS2/c1-13(2)15-7-5-14(6-8-15)12-26-19-22-21-18(16-4-3-11-25-16)23(19)10-9-17(20)24/h3-8,11,13H,9-10,12H2,1-2H3,(H2,20,24)
InChIKeyAOAIINNYWDBXGT-UHFFFAOYSA-N
XLogP4.30
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166835
2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
CID 30283941
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
3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 35500579
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
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46510786
3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 33356125
2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293911
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55540742

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (CID 18147049) is 3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is CC(C)c1ccc(CSc2nnc(-c3cccs3)n2CCC(N)=O)cc1.
What is the InChIKey of 3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is AOAIINNYWDBXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS2/c1-13(2)15-7-5-14(6-8-15)12-26-19-22-21-18(16-4-3-11-25-16)23(19)10-9-17(20)24/h3-8,11,13H,9-10,12H2,1-2H3,(H2,20,24).
What are the key properties of 3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 386.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 18147049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).