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

C18H22N6OS — CID 90369414

IUPAC2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccn[nH]1
InChIInChI=1S/C18H22N6OS/c1-4-24-17(15-9-10-19-21-15)22-23-18(24)26-11-16(25)20-14-7-5-13(6-8-14)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,19,21)(H,20,25)
InChIKeyAXVYWJYNZMZCMK-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.54
Rot. Bonds7

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

2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 90369414) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID90369414
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccn[nH]1
InChIInChI=1S/C18H22N6OS/c1-4-24-17(15-9-10-19-21-15)22-23-18(24)26-11-16(25)20-14-7-5-13(6-8-14)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,19,21)(H,20,25)
InChIKeyAXVYWJYNZMZCMK-UHFFFAOYSA-N
XLogP3.54
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173930
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
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 52991821
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
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
N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058481
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-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 90369414) is 2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccn[nH]1.
What is the InChIKey of 2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is AXVYWJYNZMZCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-4-24-17(15-9-10-19-21-15)22-23-18(24)26-11-16(25)20-14-7-5-13(6-8-14)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,19,21)(H,20,25).
What are the key properties of 2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 370.48 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 90369414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).