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

C19H16FN5O2S2 — CID 4563623

IUPACN-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1sccc1C#N
InChIInChI=1S/C19H16FN5O2S2/c1-2-8-25-16(11-27-15-5-3-14(20)4-6-15)23-24-19(25)29-12-17(26)22-18-13(10-21)7-9-28-18/h2-7,9H,1,8,11-12H2,(H,22,26)
InChIKeyJFIXOBGJZILVGE-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.85
Rot. Bonds9

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

N-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4563623) has the molecular formula C19H16FN5O2S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4563623
Molecular FormulaC19H16FN5O2S2
Molecular Weight429.50 g/mol
Exact Mass429.07
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1sccc1C#N
InChIInChI=1S/C19H16FN5O2S2/c1-2-8-25-16(11-27-15-5-3-14(20)4-6-15)23-24-19(25)29-12-17(26)22-18-13(10-21)7-9-28-18/h2-7,9H,1,8,11-12H2,(H,22,26)
InChIKeyJFIXOBGJZILVGE-UHFFFAOYSA-N
XLogP3.85
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4563623) is N-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1sccc1C#N.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JFIXOBGJZILVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S2/c1-2-8-25-16(11-27-15-5-3-14(20)4-6-15)23-24-19(25)29-12-17(26)22-18-13(10-21)7-9-28-18/h2-7,9H,1,8,11-12H2,(H,22,26).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4563623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).