N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C15H13FN4OS2 — CID 9290141

IUPACN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C15H13FN4OS2/c16-11-5-3-10(4-6-11)14(12-2-1-7-22-12)19-13(21)8-23-15-17-9-18-20-15/h1-7,9,14H,8H2,(H,19,21)(H,17,18,20)/t14-/m0/s1
InChIKeyJMEANEYGPJKFSB-AWEZNQCLSA-N
MW348.43 g/mol
LogP3.00
Rot. Bonds6

About N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 9290141) has the molecular formula C15H13FN4OS2 and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID9290141
Molecular FormulaC15H13FN4OS2
Molecular Weight348.43 g/mol
Exact Mass348.05
IUPAC NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C15H13FN4OS2/c16-11-5-3-10(4-6-11)14(12-2-1-7-22-12)19-13(21)8-23-15-17-9-18-20-15/h1-7,9,14H,8H2,(H,19,21)(H,17,18,20)/t14-/m0/s1
InChIKeyJMEANEYGPJKFSB-AWEZNQCLSA-N
XLogP3.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 767927
N-{3-[(2-fluorobenzyl)thio]-4H-1,2,4-triazol-4-yl}-N-(2-thienylmethyl)amine
CID 3965361
N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 32019393
N-(thiophen-2-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 40560096
N-[1-(3-methylthiophen-2-yl)-2-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 56793628
N-benzhydryl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2302902
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 16297820
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 16301349
N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4028631
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7398469
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457033
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457036

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 9290141) is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is JMEANEYGPJKFSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13FN4OS2/c16-11-5-3-10(4-6-11)14(12-2-1-7-22-12)19-13(21)8-23-15-17-9-18-20-15/h1-7,9,14H,8H2,(H,19,21)(H,17,18,20)/t14-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 348.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 9290141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).