N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C16H19F3N4OS — CID 18134301

IUPACN-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCc1nc(SCC(=O)N(Cc2ccccc2)CC(F)(F)F)n[nH]1
InChIInChI=1S/C16H19F3N4OS/c1-2-6-13-20-15(22-21-13)25-10-14(24)23(11-16(17,18)19)9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,20,21,22)
InChIKeyADOONKNJNLCGIL-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.44
Rot. Bonds8

About N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 18134301) has the molecular formula C16H19F3N4OS and a molecular weight of 372.42 g/mol. Its IUPAC name is N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID18134301
Molecular FormulaC16H19F3N4OS
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC NameN-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCc1nc(SCC(=O)N(Cc2ccccc2)CC(F)(F)F)n[nH]1
InChIInChI=1S/C16H19F3N4OS/c1-2-6-13-20-15(22-21-13)25-10-14(24)23(11-16(17,18)19)9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,20,21,22)
InChIKeyADOONKNJNLCGIL-UHFFFAOYSA-N
XLogP3.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18134270
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide
CID 8010924
N,N-dibenzyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607337
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-(2,2,2-trifluoroethyl)acetamide
CID 18194956
N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 55518512
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2927955
N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 30407365
N-benzyl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-ethylacetamide
CID 7810165
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-(furan-2-ylmethyl)acetamide
CID 9019405
4-amino-N-benzyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 81075244
N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
CID 16533833
N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3923422

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 18134301) is N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is CCCc1nc(SCC(=O)N(Cc2ccccc2)CC(F)(F)F)n[nH]1.
What is the InChIKey of N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ADOONKNJNLCGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4OS/c1-2-6-13-20-15(22-21-13)25-10-14(24)23(11-16(17,18)19)9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,20,21,22).
What are the key properties of N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 372.42 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 18134301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).