2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H20N4OS2 — CID 17379438

IUPAC2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1csc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C19H20N4OS2/c1-4-9-23-18(21-22-19(23)26-11-16(20)24)15-10-25-13(3)17(15)14-7-5-12(2)6-8-14/h4-8,10H,1,9,11H2,2-3H3,(H2,20,24)
InChIKeyORHSISXHEZTANV-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.05
Rot. Bonds7

About 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17379438) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17379438
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1csc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C19H20N4OS2/c1-4-9-23-18(21-22-19(23)26-11-16(20)24)15-10-25-13(3)17(15)14-7-5-12(2)6-8-14/h4-8,10H,1,9,11H2,2-3H3,(H2,20,24)
InChIKeyORHSISXHEZTANV-UHFFFAOYSA-N
XLogP4.05
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307603
2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 19643066
ethyl 2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17307526
2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17266661
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
CID 17307593
2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19643033
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642974
3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19642969
methyl 4-(4-fluorophenyl)-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19643005
2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19643031
2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17378063
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17307597

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17379438) is 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(N)=O)nnc1-c1csc(C)c1-c1ccc(C)cc1.
What is the InChIKey of 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ORHSISXHEZTANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-4-9-23-18(21-22-19(23)26-11-16(20)24)15-10-25-13(3)17(15)14-7-5-12(2)6-8-14/h4-8,10H,1,9,11H2,2-3H3,(H2,20,24).
What are the key properties of 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 384.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17379438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).