N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C21H26N4O2S — CID 42730981

IUPACN-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCc1ccc(-n2c(SCCCC(=O)NC(C)(C)C)nnc2-c2ccco2)cc1
InChIInChI=1S/C21H26N4O2S/c1-15-9-11-16(12-10-15)25-19(17-7-5-13-27-17)23-24-20(25)28-14-6-8-18(26)22-21(2,3)4/h5,7,9-13H,6,8,14H2,1-4H3,(H,22,26)
InChIKeyRHRUQFQLOXUIIR-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.62
Rot. Bonds7

About N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 42730981) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID42730981
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCc1ccc(-n2c(SCCCC(=O)NC(C)(C)C)nnc2-c2ccco2)cc1
InChIInChI=1S/C21H26N4O2S/c1-15-9-11-16(12-10-15)25-19(17-7-5-13-27-17)23-24-20(25)28-14-6-8-18(26)22-21(2,3)4/h5,7,9-13H,6,8,14H2,1-4H3,(H,22,26)
InChIKeyRHRUQFQLOXUIIR-UHFFFAOYSA-N
XLogP4.62
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1197901
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2047207
N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042875
N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3962622
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23971314
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide
CID 42731011
2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
CID 42731653
[4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
CID 171102809
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 4267232
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 42730981) is N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is Cc1ccc(-n2c(SCCCC(=O)NC(C)(C)C)nnc2-c2ccco2)cc1.
What is the InChIKey of N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is RHRUQFQLOXUIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15-9-11-16(12-10-15)25-19(17-7-5-13-27-17)23-24-20(25)28-14-6-8-18(26)22-21(2,3)4/h5,7,9-13H,6,8,14H2,1-4H3,(H,22,26).
What are the key properties of N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 398.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42730981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).