4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole

C20H19N5OS — CID 25124453

IUPAC4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole
SMILESCOc1cc(-c2cn(CSc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H19N5OS/c1-15-11-24(13-21-15)19-9-8-16(10-20(19)26-2)18-12-25(23-22-18)14-27-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChIKeyZJZXTMRHENEDMA-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.20
Rot. Bonds6

About 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole

4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole (PubChem CID 25124453) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole.

Molecular Properties

Compound Name4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole
PubChem CID25124453
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole
SMILESCOc1cc(-c2cn(CSc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H19N5OS/c1-15-11-24(13-21-15)19-9-8-16(10-20(19)26-2)18-12-25(23-22-18)14-27-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChIKeyZJZXTMRHENEDMA-UHFFFAOYSA-N
XLogP4.20
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-phenylethyl)triazole
CID 59472498
2-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]quinoline
CID 59472591
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(4-pyrrol-1-ylphenyl)methyl]triazole
CID 59472774
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone
CID 59472771
4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-phenyl-1H-pyridazin-6-one
CID 59472479
2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 134132506
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide
CID 59472728
1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one
CID 59472614
[2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate
CID 140553073
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane
CID 59472541
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2-methylprop-2-enyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472613
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-1H-1,2,4-triazole
CID 67797926

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole?
The IUPAC name of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole (CID 25124453) is 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole.
What is the SMILES notation for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole?
The canonical SMILES for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole is COc1cc(-c2cn(CSc3ccccc3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole?
The InChIKey is ZJZXTMRHENEDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-15-11-24(13-21-15)19-9-8-16(10-20(19)26-2)18-12-25(23-22-18)14-27-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3.
What are the key properties of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole?
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole has a molecular weight of 377.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole is sourced from PubChem (CID 25124453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).