N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide

C21H28N4O3S — CID 56576439

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide
SMILESCCCCCOc1ccc(C(=O)CCC(=O)NCc2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C21H28N4O3S/c1-2-3-4-13-28-17-9-5-15(6-10-17)18(26)11-12-20(27)22-14-19-23-24-21(29)25(19)16-7-8-16/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3,(H,22,27)(H,24,29)
InChIKeyUAOQHSIZASELIA-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.12
Rot. Bonds12

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide (PubChem CID 56576439) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide
PubChem CID56576439
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide
SMILESCCCCCOc1ccc(C(=O)CCC(=O)NCc2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C21H28N4O3S/c1-2-3-4-13-28-17-9-5-15(6-10-17)18(26)11-12-20(27)22-14-19-23-24-21(29)25(19)16-7-8-16/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3,(H,22,27)(H,24,29)
InChIKeyUAOQHSIZASELIA-UHFFFAOYSA-N
XLogP4.12
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-(4-pentoxyphenyl)-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119453244
N-(1-methylpyrazol-4-yl)-4-oxo-4-(4-pentoxyphenyl)butanamide
CID 32603422
N-cyclopropyl-2-[4-[4-oxo-4-(4-pentoxyphenyl)butanoyl]piperazin-1-yl]acetamide
CID 55389748
N-(3-methylpiperidin-4-yl)-4-oxo-4-(4-pentoxyphenyl)butanamide
CID 120553976
N-benzyl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 7779404
N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
CID 112759546
N-(3-hydroxypropyl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78796002
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
N-methyl-4-oxo-4-(4-pentoxyphenyl)-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119553689
4-hexoxy-N'-(4-oxo-4-phenylbutanoyl)benzohydrazide
CID 46423810

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide (CID 56576439) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide is CCCCCOc1ccc(C(=O)CCC(=O)NCc2n[nH]c(=S)n2C2CC2)cc1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide?
The InChIKey is UAOQHSIZASELIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-2-3-4-13-28-17-9-5-15(6-10-17)18(26)11-12-20(27)22-14-19-23-24-21(29)25(19)16-7-8-16/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3,(H,22,27)(H,24,29).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide has a molecular weight of 416.55 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide is sourced from PubChem (CID 56576439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).