3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole

C17H16ClN3OS — CID 3526547

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
SMILESCn1c(COc2ccccc2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C17H16ClN3OS/c1-21-16(11-22-14-8-3-2-4-9-14)19-20-17(21)23-12-13-7-5-6-10-15(13)18/h2-10H,11-12H2,1H3
InChIKeyMJQUGDDOIPISAW-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.34
Rot. Bonds6

About 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole

3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole (PubChem CID 3526547) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
PubChem CID3526547
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
SMILESCn1c(COc2ccccc2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C17H16ClN3OS/c1-21-16(11-22-14-8-3-2-4-9-14)19-20-17(21)23-12-13-7-5-6-10-15(13)18/h2-10H,11-12H2,1H3
InChIKeyMJQUGDDOIPISAW-UHFFFAOYSA-N
XLogP4.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 7016215
4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
CID 19632308
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733210
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17304792
1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 2974870
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 21165868
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21164557
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylaniline
CID 1164594
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3605691

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole (CID 3526547) is 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole is Cn1c(COc2ccccc2)nnc1SCc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole?
The InChIKey is MJQUGDDOIPISAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-21-16(11-22-14-8-3-2-4-9-14)19-20-17(21)23-12-13-7-5-6-10-15(13)18/h2-10H,11-12H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 345.86 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 3526547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).