N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

C20H21FN4O2S2 — CID 45207271

IUPACN-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1nnc(SCC2CCCO2)n1-c1ccccc1F)c1cccs1
InChIInChI=1S/C20H21FN4O2S2/c21-15-6-1-2-7-16(15)25-18(9-10-22-19(26)17-8-4-12-28-17)23-24-20(25)29-13-14-5-3-11-27-14/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,22,26)
InChIKeyWVWVMAKOQVIRKE-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.71
Rot. Bonds8

About N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 45207271) has the molecular formula C20H21FN4O2S2 and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID45207271
Molecular FormulaC20H21FN4O2S2
Molecular Weight432.55 g/mol
Exact Mass432.11
IUPAC NameN-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1nnc(SCC2CCCO2)n1-c1ccccc1F)c1cccs1
InChIInChI=1S/C20H21FN4O2S2/c21-15-6-1-2-7-16(15)25-18(9-10-22-19(26)17-8-4-12-28-17)23-24-20(25)29-13-14-5-3-11-27-14/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,22,26)
InChIKeyWVWVMAKOQVIRKE-UHFFFAOYSA-N
XLogP3.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 26397062
N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 42481558
N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 45188768
N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 75100610
5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 45217369
N-[2-(oxan-2-yl)ethyl]thiophene-2-carboxamide
CID 103993193
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42425531
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 7149649
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
CID 25291709
N-[1-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidin-4-yl]thiophene-2-carboxamide
CID 93324114

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 45207271) is N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is O=C(NCCc1nnc(SCC2CCCO2)n1-c1ccccc1F)c1cccs1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is WVWVMAKOQVIRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S2/c21-15-6-1-2-7-16(15)25-18(9-10-22-19(26)17-8-4-12-28-17)23-24-20(25)29-13-14-5-3-11-27-14/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,22,26).
What are the key properties of N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 45207271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).