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

C16H22N4OS — CID 855198

IUPACN-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccccc2)nnc1C(C)C
InChIInChI=1S/C16H22N4OS/c1-4-20-15(12(2)3)18-19-16(20)22-11-14(21)17-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,17,21)
InChIKeyVKIUAZDPTAYPNP-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.83
Rot. Bonds7

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

N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 855198) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID855198
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccccc2)nnc1C(C)C
InChIInChI=1S/C16H22N4OS/c1-4-20-15(12(2)3)18-19-16(20)22-11-14(21)17-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,17,21)
InChIKeyVKIUAZDPTAYPNP-UHFFFAOYSA-N
XLogP2.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 63313409
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
CID 28564028
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19634946
N-benzyl-2-[[5-[(R)-hydroxy(phenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 992673
N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717260
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 92645392
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144854
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230
N-benzyl-2-[[5-[(1S)-1-phenoxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41111036
N-benzyl-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 864271

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 855198) is N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NCc2ccccc2)nnc1C(C)C.
What is the InChIKey of N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VKIUAZDPTAYPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-4-20-15(12(2)3)18-19-16(20)22-11-14(21)17-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,17,21).
What are the key properties of N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 318.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 855198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).