2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C20H24N4OS — CID 90369403

IUPAC2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1C1=CCC=C1
InChIInChI=1S/C20H24N4OS/c1-4-24-19(16-7-5-6-8-16)22-23-20(24)26-13-18(25)21-17-11-9-15(10-12-17)14(2)3/h5,7-12,14H,4,6,13H2,1-3H3,(H,21,25)
InChIKeyHAQRLLKHGNCTJJ-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.50
Rot. Bonds7

About 2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 90369403) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID90369403
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1C1=CCC=C1
InChIInChI=1S/C20H24N4OS/c1-4-24-19(16-7-5-6-8-16)22-23-20(24)26-13-18(25)21-17-11-9-15(10-12-17)14(2)3/h5,7-12,14H,4,6,13H2,1-3H3,(H,21,25)
InChIKeyHAQRLLKHGNCTJJ-UHFFFAOYSA-N
XLogP4.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 90369414
2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 71005988
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126362951
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173930
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
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-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18774447
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 6468543
2-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3366607
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4240453

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 90369403) is 2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1C1=CCC=C1.
What is the InChIKey of 2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is HAQRLLKHGNCTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-4-24-19(16-7-5-6-8-16)22-23-20(24)26-13-18(25)21-17-11-9-15(10-12-17)14(2)3/h5,7-12,14H,4,6,13H2,1-3H3,(H,21,25).
What are the key properties of 2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 368.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 90369403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).