N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C19H19FN4O2S — CID 7614554

IUPACN-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FN4O2S/c1-26-16-8-4-14(5-9-16)18-22-23-19(27)24(18)11-10-17(25)21-12-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H,21,25)(H,23,27)
InChIKeyRSIKJZCKPRXXQU-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.46
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 7614554) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID7614554
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FN4O2S/c1-26-16-8-4-14(5-9-16)18-22-23-19(27)24(18)11-10-17(25)21-12-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H,21,25)(H,23,27)
InChIKeyRSIKJZCKPRXXQU-UHFFFAOYSA-N
XLogP3.46
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.46
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-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
N-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42008530
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55858122
N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 37398376
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55946296
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
CID 24554181
N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78838558
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 18114353
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55388771

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 7614554) is N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is RSIKJZCKPRXXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-26-16-8-4-14(5-9-16)18-22-23-19(27)24(18)11-10-17(25)21-12-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H,21,25)(H,23,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 386.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 7614554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).