N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H24N4OS — CID 17136364

IUPACN-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C18H24N4OS/c1-5-11-22-14(4)20-21-18(22)24-12-17(23)19-16-9-7-15(8-10-16)13(3)6-2/h5,7-10,13H,1,6,11-12H2,2-4H3,(H,19,23)
InChIKeyBATBGFBUCRTGGZ-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.02
Rot. Bonds8

About N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17136364) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17136364
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC NameN-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C18H24N4OS/c1-5-11-22-14(4)20-21-18(22)24-12-17(23)19-16-9-7-15(8-10-16)13(3)6-2/h5,7-10,13H,1,6,11-12H2,2-4H3,(H,19,23)
InChIKeyBATBGFBUCRTGGZ-UHFFFAOYSA-N
XLogP4.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butan-2-ylphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018968
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27339380
N-(4-butan-2-ylphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4893326
N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4035499
N-(4-butan-2-ylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2963314
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7988948
N-(4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112784330
N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136419
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 8015123
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 46606542
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264525
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 6468543

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17136364) is N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(C)nnc1SCC(=O)Nc1ccc(C(C)CC)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BATBGFBUCRTGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-5-11-22-14(4)20-21-18(22)24-12-17(23)19-16-9-7-15(8-10-16)13(3)6-2/h5,7-10,13H,1,6,11-12H2,2-4H3,(H,19,23).
What are the key properties of N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 344.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17136364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).