4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide

C18H26N4OS — CID 42730710

IUPAC4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide
SMILESCCn1c(SCCCC(=O)NCC(C)C)nnc1-c1ccccc1
InChIInChI=1S/C18H26N4OS/c1-4-22-17(15-9-6-5-7-10-15)20-21-18(22)24-12-8-11-16(23)19-13-14(2)3/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,19,23)
InChIKeyKXBKTYYHCFKCSN-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.61
Rot. Bonds9

About 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide

4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide (PubChem CID 42730710) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide
PubChem CID42730710
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide
SMILESCCn1c(SCCCC(=O)NCC(C)C)nnc1-c1ccccc1
InChIInChI=1S/C18H26N4OS/c1-4-22-17(15-9-6-5-7-10-15)20-21-18(22)24-12-8-11-16(23)19-13-14(2)3/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,19,23)
InChIKeyKXBKTYYHCFKCSN-UHFFFAOYSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42730712
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 8883412
N-[2-(diethylamino)-2-phenylethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43050713
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625310
N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 78819700
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739794
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8883228
1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 5112239

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide?
The IUPAC name of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide (CID 42730710) is 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide is CCn1c(SCCCC(=O)NCC(C)C)nnc1-c1ccccc1.
What is the InChIKey of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide?
The InChIKey is KXBKTYYHCFKCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-4-22-17(15-9-6-5-7-10-15)20-21-18(22)24-12-8-11-16(23)19-13-14(2)3/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,19,23).
What are the key properties of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide?
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide has a molecular weight of 346.50 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 42730710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).