N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide

C19H25FN6O2S — CID 24547635

IUPACN-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN6O2S/c1-2-3-16-22-23-19(29)26(16)13-18(28)25-10-8-24(9-11-25)12-17(27)21-15-6-4-14(20)5-7-15/h4-7H,2-3,8-13H2,1H3,(H,21,27)(H,23,29)
InChIKeyKBBCZZSVIVXONI-UHFFFAOYSA-N
MW420.51 g/mol
LogP1.82
Rot. Bonds7

About N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide (PubChem CID 24547635) has the molecular formula C19H25FN6O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
PubChem CID24547635
Molecular FormulaC19H25FN6O2S
Molecular Weight420.51 g/mol
Exact Mass420.17
IUPAC NameN-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN6O2S/c1-2-3-16-22-23-19(29)26(16)13-18(28)25-10-8-24(9-11-25)12-17(27)21-15-6-4-14(20)5-7-15/h4-7H,2-3,8-13H2,1H3,(H,21,27)(H,23,29)
InChIKeyKBBCZZSVIVXONI-UHFFFAOYSA-N
XLogP1.82
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.82
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-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 29404507
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 29262791
N-(4-phenoxyphenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 33238549
N-(4-fluorophenyl)-2-[4-[2-(2-oxo-3-propylbenzimidazol-1-yl)acetyl]piperazin-1-yl]acetamide
CID 27021666
2-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021981
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 36608532
2-(4-fluorophenyl)-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 31726048
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 55657670
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18230089
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543671
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 43017816
N-butyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 18227274

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide (CID 24547635) is N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide is CCCc1n[nH]c(=S)n1CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide?
The InChIKey is KBBCZZSVIVXONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O2S/c1-2-3-16-22-23-19(29)26(16)13-18(28)25-10-8-24(9-11-25)12-17(27)21-15-6-4-14(20)5-7-15/h4-7H,2-3,8-13H2,1H3,(H,21,27)(H,23,29).
What are the key properties of N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide has a molecular weight of 420.51 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 24547635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).