5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole

C21H22N4OS2 — CID 42981102

IUPAC5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(C2=NCC(CSc3nnc(Cc4ccccc4)n3C)S2)cc1
InChIInChI=1S/C21H22N4OS2/c1-25-19(12-15-6-4-3-5-7-15)23-24-21(25)27-14-18-13-22-20(28-18)16-8-10-17(26-2)11-9-16/h3-11,18H,12-14H2,1-2H3
InChIKeyFBQCTMCXFXDUCD-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.07
Rot. Bonds7

About 5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole

5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole (PubChem CID 42981102) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole
PubChem CID42981102
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(C2=NCC(CSc3nnc(Cc4ccccc4)n3C)S2)cc1
InChIInChI=1S/C21H22N4OS2/c1-25-19(12-15-6-4-3-5-7-15)23-24-21(25)27-14-18-13-22-20(28-18)16-8-10-17(26-2)11-9-16/h3-11,18H,12-14H2,1-2H3
InChIKeyFBQCTMCXFXDUCD-UHFFFAOYSA-N
XLogP4.07
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole
CID 2998197
(5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole
CID 2123330
(5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole
CID 2123339
5-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole
CID 2123342
5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole
CID 45354464
3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2452261
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
CID 4679311
4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7995484
5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole
CID 4869110
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxyaniline
CID 865441
4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 18274726
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 126179488

Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of 5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole (CID 42981102) is 5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole is COc1ccc(C2=NCC(CSc3nnc(Cc4ccccc4)n3C)S2)cc1.
What is the InChIKey of 5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole?
The InChIKey is FBQCTMCXFXDUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-25-19(12-15-6-4-3-5-7-15)23-24-21(25)27-14-18-13-22-20(28-18)16-8-10-17(26-2)11-9-16/h3-11,18H,12-14H2,1-2H3.
What are the key properties of 5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole?
5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole has a molecular weight of 410.57 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 42981102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).