N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C20H17F2N5OS — CID 56584350

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(C#N)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H17F2N5OS/c1-12-2-4-13(5-3-12)19-25-26-20(29)27(19)9-8-18(28)24-17(11-23)15-7-6-14(21)10-16(15)22/h2-7,10,17H,8-9H2,1H3,(H,24,28)(H,26,29)
InChIKeyIZYDDJDWNOIYMV-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.97
Rot. Bonds6

About N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 56584350) has the molecular formula C20H17F2N5OS and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID56584350
Molecular FormulaC20H17F2N5OS
Molecular Weight413.45 g/mol
Exact Mass413.11
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(C#N)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H17F2N5OS/c1-12-2-4-13(5-3-12)19-25-26-20(29)27(19)9-8-18(28)24-17(11-23)15-7-6-14(21)10-16(15)22/h2-7,10,17H,8-9H2,1H3,(H,24,28)(H,26,29)
InChIKeyIZYDDJDWNOIYMV-UHFFFAOYSA-N
XLogP3.97
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17495954
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25487524
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27797565
N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42932026
N-(4-ethoxy-3-fluorophenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55955596
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34966011
N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78838558
5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
CID 24554183
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N-[(4-fluorophenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46474475
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 51950269

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 56584350) is N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(C#N)c2ccc(F)cc2F)cc1.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is IZYDDJDWNOIYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5OS/c1-12-2-4-13(5-3-12)19-25-26-20(29)27(19)9-8-18(28)24-17(11-23)15-7-6-14(21)10-16(15)22/h2-7,10,17H,8-9H2,1H3,(H,24,28)(H,26,29).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 413.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 56584350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).