2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C17H16FN5OS2 — CID 6500572

IUPAC2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C17H16FN5OS2/c1-3-8-23-15(12-4-6-13(18)7-5-12)21-22-17(23)26-10-14(24)20-16-19-11(2)9-25-16/h3-7,9H,1,8,10H2,2H3,(H,19,20,24)
InChIKeyMBDOXYPRFVPOHQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.77
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 6500572) has the molecular formula C17H16FN5OS2 and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID6500572
Molecular FormulaC17H16FN5OS2
Molecular Weight389.48 g/mol
Exact Mass389.08
IUPAC Name2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C17H16FN5OS2/c1-3-8-23-15(12-4-6-13(18)7-5-12)21-22-17(23)26-10-14(24)20-16-19-11(2)9-25-16/h3-7,9H,1,8,10H2,2H3,(H,19,20,24)
InChIKeyMBDOXYPRFVPOHQ-UHFFFAOYSA-N
XLogP3.77
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5163093
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2099728
ethyl 2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729706
N-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071185
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136752
ethyl 2-[2-[[2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19730264
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3623577
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2575092
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 17301415
N-(4-butan-2-ylphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4893326
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 5129090
ethyl 2-[2-[[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 17379405

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 6500572) is 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is MBDOXYPRFVPOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS2/c1-3-8-23-15(12-4-6-13(18)7-5-12)21-22-17(23)26-10-14(24)20-16-19-11(2)9-25-16/h3-7,9H,1,8,10H2,2H3,(H,19,20,24).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 389.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 6500572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).