N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H22N4OS — CID 4539323

IUPACN-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(CCc1ccccc1)NC(=O)CSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C20H22N4OS/c1-15(12-13-16-8-4-2-5-9-16)21-18(25)14-26-20-22-19(23-24-20)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyAEBOVQQOYGYTFN-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.70
Rot. Bonds8

About N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4539323) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4539323
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(CCc1ccccc1)NC(=O)CSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C20H22N4OS/c1-15(12-13-16-8-4-2-5-9-16)21-18(25)14-26-20-22-19(23-24-20)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyAEBOVQQOYGYTFN-UHFFFAOYSA-N
XLogP3.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4539323) is N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(CCc1ccccc1)NC(=O)CSc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AEBOVQQOYGYTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-15(12-13-16-8-4-2-5-9-16)21-18(25)14-26-20-22-19(23-24-20)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 366.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4539323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).