5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole

C17H16ClN3OS — CID 118985357

IUPAC5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole
SMILESCn1nnc(COc2ccc(Cl)cc2)c1SCc1ccccc1
InChIInChI=1S/C17H16ClN3OS/c1-21-17(23-12-13-5-3-2-4-6-13)16(19-20-21)11-22-15-9-7-14(18)8-10-15/h2-10H,11-12H2,1H3
InChIKeyCWEXKWZVZRMISJ-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.34
Rot. Bonds6

About 5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole

5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole (PubChem CID 118985357) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole.

Molecular Properties

Compound Name5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole
PubChem CID118985357
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole
SMILESCn1nnc(COc2ccc(Cl)cc2)c1SCc1ccccc1
InChIInChI=1S/C17H16ClN3OS/c1-21-17(23-12-13-5-3-2-4-6-13)16(19-20-21)11-22-15-9-7-14(18)8-10-15/h2-10H,11-12H2,1H3
InChIKeyCWEXKWZVZRMISJ-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

2-[5-[(4-chlorophenoxy)methyl]-3-methyltriazol-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 118985381
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole
CID 102167893
5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid
CID 82207581
3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 112802190
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine
CID 20998661
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
CID 1176636

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole?
The IUPAC name of 5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole (CID 118985357) is 5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole.
What is the SMILES notation for 5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole?
The canonical SMILES for 5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole is Cn1nnc(COc2ccc(Cl)cc2)c1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole?
The InChIKey is CWEXKWZVZRMISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-21-17(23-12-13-5-3-2-4-6-13)16(19-20-21)11-22-15-9-7-14(18)8-10-15/h2-10H,11-12H2,1H3.
What are the key properties of 5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole?
5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole 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 5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole is sourced from PubChem (CID 118985357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).