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

C14H17FN4OS — CID 95920277

IUPAC2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1c(C)nnc1SCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C14H17FN4OS/c1-3-19-10(2)17-18-14(19)21-9-13(20)16-8-11-4-6-12(15)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,16,20)
InChIKeyRDNRLFXWKRDCEQ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.15
Rot. Bonds6

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

2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 95920277) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID95920277
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1c(C)nnc1SCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C14H17FN4OS/c1-3-19-10(2)17-18-14(19)21-9-13(20)16-8-11-4-6-12(15)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,16,20)
InChIKeyRDNRLFXWKRDCEQ-UHFFFAOYSA-N
XLogP2.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633687
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
N-[(4-fluoro-3-methylphenyl)methyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31169146
3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963720
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 6409204
N-[(4-fluorophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2629170
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 63313409
N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855198
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19634013
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2586519

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 95920277) is 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is CCn1c(C)nnc1SCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is RDNRLFXWKRDCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-3-19-10(2)17-18-14(19)21-9-13(20)16-8-11-4-6-12(15)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,16,20).
What are the key properties of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 308.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 95920277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).