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

C19H18F2N4OS — CID 17495954

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cc(CNC(=O)CCn2c(-c3ccc(F)cc3)n[nH]c2=S)ccc1F
InChIInChI=1S/C19H18F2N4OS/c1-12-10-13(2-7-16(12)21)11-22-17(26)8-9-25-18(23-24-19(25)27)14-3-5-15(20)6-4-14/h2-7,10H,8-9,11H2,1H3,(H,22,26)(H,24,27)
InChIKeyLZMNPYIOPBPXDU-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.90
Rot. Bonds6

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

N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 17495954) has the molecular formula C19H18F2N4OS and a molecular weight of 388.44 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID17495954
Molecular FormulaC19H18F2N4OS
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cc(CNC(=O)CCn2c(-c3ccc(F)cc3)n[nH]c2=S)ccc1F
InChIInChI=1S/C19H18F2N4OS/c1-12-10-13(2-7-16(12)21)11-22-17(26)8-9-25-18(23-24-19(25)27)14-3-5-15(20)6-4-14/h2-7,10H,8-9,11H2,1H3,(H,22,26)(H,24,27)
InChIKeyLZMNPYIOPBPXDU-UHFFFAOYSA-N
XLogP3.90
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 17495954) is N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1cc(CNC(=O)CCn2c(-c3ccc(F)cc3)n[nH]c2=S)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is LZMNPYIOPBPXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4OS/c1-12-10-13(2-7-16(12)21)11-22-17(26)8-9-25-18(23-24-19(25)27)14-3-5-15(20)6-4-14/h2-7,10H,8-9,11H2,1H3,(H,22,26)(H,24,27).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 388.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 17495954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).