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

C19H27FN6OS — CID 55657670

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN6OS/c1-2-3-17-22-23-19(28)26(17)14-18(27)21-8-9-24-10-12-25(13-11-24)16-6-4-15(20)5-7-16/h4-7H,2-3,8-14H2,1H3,(H,21,27)(H,23,28)
InChIKeyVMUKSPZQYXQCSQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.97
Rot. Bonds8

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

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 55657670) has the molecular formula C19H27FN6OS and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID55657670
Molecular FormulaC19H27FN6OS
Molecular Weight406.53 g/mol
Exact Mass406.20
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN6OS/c1-2-3-17-22-23-19(28)26(17)14-18(27)21-8-9-24-10-12-25(13-11-24)16-6-4-15(20)5-7-16/h4-7H,2-3,8-14H2,1H3,(H,21,27)(H,23,28)
InChIKeyVMUKSPZQYXQCSQ-UHFFFAOYSA-N
XLogP1.97
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 55657670) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is VMUKSPZQYXQCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6OS/c1-2-3-17-22-23-19(28)26(17)14-18(27)21-8-9-24-10-12-25(13-11-24)16-6-4-15(20)5-7-16/h4-7H,2-3,8-14H2,1H3,(H,21,27)(H,23,28).
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 406.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 55657670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).