N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C11H18N4OS — CID 9374304

IUPACN-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1cnnc1SCC(=O)NC(C)(C)C
InChIInChI=1S/C11H18N4OS/c1-5-6-15-8-12-14-10(15)17-7-9(16)13-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,16)
InChIKeyWWDNNNRRHULZEA-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.47
Rot. Bonds5

About N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9374304) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9374304
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC NameN-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1cnnc1SCC(=O)NC(C)(C)C
InChIInChI=1S/C11H18N4OS/c1-5-6-15-8-12-14-10(15)17-7-9(16)13-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,16)
InChIKeyWWDNNNRRHULZEA-UHFFFAOYSA-N
XLogP1.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-[[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 9374358
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7808878
2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30554443
N-(2-ethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7802731
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24571963
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2575354
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8880155
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8880189
2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 30554690
1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47008011
methyl 2-[[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7802759
N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 121498778

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9374304) is N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1cnnc1SCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WWDNNNRRHULZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-5-6-15-8-12-14-10(15)17-7-9(16)13-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,16).
What are the key properties of N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 254.36 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9374304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).