3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole

C16H17N3OS3 — CID 2820690

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1
InChIInChI=1S/C16H17N3OS3/c1-19-14(11-22-15-4-3-9-21-15)17-18-16(19)23-10-12-5-7-13(20-2)8-6-12/h3-9H,10-11H2,1-2H3
InChIKeyUYTPDDQOXCYGBA-UHFFFAOYSA-N
MW363.53 g/mol
LogP4.47
Rot. Bonds7

About 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole

3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole (PubChem CID 2820690) has the molecular formula C16H17N3OS3 and a molecular weight of 363.53 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole
PubChem CID2820690
Molecular FormulaC16H17N3OS3
Molecular Weight363.53 g/mol
Exact Mass363.05
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1
InChIInChI=1S/C16H17N3OS3/c1-19-14(11-22-15-4-3-9-21-15)17-18-16(19)23-10-12-5-7-13(20-2)8-6-12/h3-9H,10-11H2,1-2H3
InChIKeyUYTPDDQOXCYGBA-UHFFFAOYSA-N
XLogP4.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
CID 4679311
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 2450757
3-[(4-fluorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazole
CID 3998723
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxyaniline
CID 865441
3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2993281
3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline
CID 81149924
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 35500310
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126358241
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 679994

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole (CID 2820690) is 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole is COc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole?
The InChIKey is UYTPDDQOXCYGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS3/c1-19-14(11-22-15-4-3-9-21-15)17-18-16(19)23-10-12-5-7-13(20-2)8-6-12/h3-9H,10-11H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole?
3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole has a molecular weight of 363.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole is sourced from PubChem (CID 2820690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).