N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H30N4OS — CID 651274

IUPACN-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1C(C)C
InChIInChI=1S/C20H30N4OS/c1-6-12-24-19(14(4)5)22-23-20(24)26-13-17(25)21-18-15(7-2)10-9-11-16(18)8-3/h9-11,14H,6-8,12-13H2,1-5H3,(H,21,25)
InChIKeyVHESSYQNVCMNLI-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.67
Rot. Bonds9

About N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 651274) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID651274
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC NameN-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1C(C)C
InChIInChI=1S/C20H30N4OS/c1-6-12-24-19(14(4)5)22-23-20(24)26-13-17(25)21-18-15(7-2)10-9-11-16(18)8-3/h9-11,14H,6-8,12-13H2,1-5H3,(H,21,25)
InChIKeyVHESSYQNVCMNLI-UHFFFAOYSA-N
XLogP4.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 651274) is N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1C(C)C.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VHESSYQNVCMNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-6-12-24-19(14(4)5)22-23-20(24)26-13-17(25)21-18-15(7-2)10-9-11-16(18)8-3/h9-11,14H,6-8,12-13H2,1-5H3,(H,21,25).
What are the key properties of N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 374.55 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 651274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).