5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide

C22H19FN4OS — CID 142782548

IUPAC5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(-c2ncn(Cc3ccc(F)c(Cc4ccccc4)c3)n2)sc1C(N)=O
InChIInChI=1S/C22H19FN4OS/c1-14-9-19(29-20(14)21(24)28)22-25-13-27(26-22)12-16-7-8-18(23)17(11-16)10-15-5-3-2-4-6-15/h2-9,11,13H,10,12H2,1H3,(H2,24,28)
InChIKeyYETLUKHEXIDHLG-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.19
Rot. Bonds6

About 5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide

5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide (PubChem CID 142782548) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
PubChem CID142782548
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(-c2ncn(Cc3ccc(F)c(Cc4ccccc4)c3)n2)sc1C(N)=O
InChIInChI=1S/C22H19FN4OS/c1-14-9-19(29-20(14)21(24)28)22-25-13-27(26-22)12-16-7-8-18(23)17(11-16)10-15-5-3-2-4-6-15/h2-9,11,13H,10,12H2,1H3,(H2,24,28)
InChIKeyYETLUKHEXIDHLG-UHFFFAOYSA-N
XLogP4.19
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorobenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2206587
5-Methyl-7-(thiophen-2-yl)-2-(m-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3235982
N-hydroxy-4-[(5-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzamide
CID 171345423
N-hydroxy-4-[(3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzamide
CID 171351805
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-methoxy-2-thiophen-3-ylprop-2-enamide
CID 178312089
1-(5-Methylthiophene-2-carbonyl)-4-(3-phenyl-4H-1,2,4-triazol-4-YL)piperidine
CID 124071997
7-(2-Fluorophenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4430111
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 45972186
4-({[4-Ethyl-5-(thiophen-2-YL)-4H-1,2,4-triazol-3-YL]sulfanyl}methyl)-N-[(4-fluorophenyl)methyl]benzamide
CID 45972222
3-(3-Methylphenyl)-1-(thiophene-2-carbonyl)-1H-1,2,4-triazol-5-amine
CID 46269757
[5-[(2-Fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone
CID 53492004
N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
CID 57826386

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide (CID 142782548) is 5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide is Cc1cc(-c2ncn(Cc3ccc(F)c(Cc4ccccc4)c3)n2)sc1C(N)=O.
What is the InChIKey of 5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide?
The InChIKey is YETLUKHEXIDHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-14-9-19(29-20(14)21(24)28)22-25-13-27(26-22)12-16-7-8-18(23)17(11-16)10-15-5-3-2-4-6-15/h2-9,11,13H,10,12H2,1H3,(H2,24,28).
What are the key properties of 5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide?
5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 142782548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).