3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole

C21H19N3OS2 — CID 2400065

IUPAC3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccc(C)cc1-n1c(SCc2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C21H19N3OS2/c1-15-10-11-18(25-2)17(13-15)24-20(19-9-6-12-26-19)22-23-21(24)27-14-16-7-4-3-5-8-16/h3-13H,14H2,1-2H3
InChIKeyCYGCOVLQDUHNQC-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.61
Rot. Bonds6

About 3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole

3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2400065) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID2400065
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccc(C)cc1-n1c(SCc2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C21H19N3OS2/c1-15-10-11-18(25-2)17(13-15)24-20(19-9-6-12-26-19)22-23-21(24)27-14-16-7-4-3-5-8-16/h3-13H,14H2,1-2H3
InChIKeyCYGCOVLQDUHNQC-UHFFFAOYSA-N
XLogP5.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 7857552
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 41479770
4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 40657330
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 112802930
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2407083
N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780430
3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555191
2-[[4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 4858336
7-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112780422
4-(2-methoxyphenyl)-3-phenylmethoxy-5-thiophen-2-yl-1,2,4-triazole
CID 118541876
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole (CID 2400065) is 3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole is COc1ccc(C)cc1-n1c(SCc2ccccc2)nnc1-c1cccs1.
What is the InChIKey of 3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is CYGCOVLQDUHNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-15-10-11-18(25-2)17(13-15)24-20(19-9-6-12-26-19)22-23-21(24)27-14-16-7-4-3-5-8-16/h3-13H,14H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole?
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 393.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2400065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).