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

C19H22FN5OS2 — CID 86958103

IUPACN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC(C(=O)NCc1ccc(F)c(CN(C)C)c1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C19H22FN5OS2/c1-12(25-17(22-23-19(25)27)16-5-4-8-28-16)18(26)21-10-13-6-7-15(20)14(9-13)11-24(2)3/h4-9,12H,10-11H2,1-3H3,(H,21,26)(H,23,27)
InChIKeySSGLFTXECIKVQC-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.75
Rot. Bonds7

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

N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 86958103) has the molecular formula C19H22FN5OS2 and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID86958103
Molecular FormulaC19H22FN5OS2
Molecular Weight419.55 g/mol
Exact Mass419.12
IUPAC NameN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC(C(=O)NCc1ccc(F)c(CN(C)C)c1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C19H22FN5OS2/c1-12(25-17(22-23-19(25)27)16-5-4-8-28-16)18(26)21-10-13-6-7-15(20)14(9-13)11-24(2)3/h4-9,12H,10-11H2,1-3H3,(H,21,26)(H,23,27)
InChIKeySSGLFTXECIKVQC-UHFFFAOYSA-N
XLogP3.75
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129147
(2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95139756
(2R)-N-[2-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049768
N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 56585430
(2S)-N-(4-chlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049742
N,N-dimethyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60699471
(2R)-N-(5-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049773
(2R)-N-(3-fluorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52537554
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049780
N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 75418669
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
N-(3-ethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129134

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 86958103) is N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CC(C(=O)NCc1ccc(F)c(CN(C)C)c1)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is SSGLFTXECIKVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5OS2/c1-12(25-17(22-23-19(25)27)16-5-4-8-28-16)18(26)21-10-13-6-7-15(20)14(9-13)11-24(2)3/h4-9,12H,10-11H2,1-3H3,(H,21,26)(H,23,27).
What are the key properties of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 419.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 86958103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).