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

C18H17FN4OS2 — CID 1044891

IUPACN-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccs1
InChIInChI=1S/C18H17FN4OS2/c1-3-8-23-17(15-5-4-9-25-15)21-22-18(23)26-11-16(24)20-13-7-6-12(2)14(19)10-13/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)
InChIKeyKBCMVDJECURDCQ-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.37
Rot. Bonds7

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

N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1044891) has the molecular formula C18H17FN4OS2 and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1044891
Molecular FormulaC18H17FN4OS2
Molecular Weight388.49 g/mol
Exact Mass388.08
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccs1
InChIInChI=1S/C18H17FN4OS2/c1-3-8-23-17(15-5-4-9-25-15)21-22-18(23)26-11-16(24)20-13-7-6-12(2)14(19)10-13/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)
InChIKeyKBCMVDJECURDCQ-UHFFFAOYSA-N
XLogP4.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1044891) is N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccs1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KBCMVDJECURDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS2/c1-3-8-23-17(15-5-4-9-25-15)21-22-18(23)26-11-16(24)20-13-7-6-12(2)14(19)10-13/h3-7,9-10H,1,8,11H2,2H3,(H,20,24).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 388.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1044891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).