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

C19H20ClN3O3S — CID 17301854

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2nnc(SCc3ccccc3Cl)n2C)cc(OC)c1OC
InChIInChI=1S/C19H20ClN3O3S/c1-23-18(13-9-15(24-2)17(26-4)16(10-13)25-3)21-22-19(23)27-11-12-7-5-6-8-14(12)20/h5-10H,11H2,1-4H3
InChIKeyVYBLSCPYVVTDPY-UHFFFAOYSA-N
MW405.91 g/mol
LogP4.45
Rot. Bonds7

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

3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (PubChem CID 17301854) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
PubChem CID17301854
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2nnc(SCc3ccccc3Cl)n2C)cc(OC)c1OC
InChIInChI=1S/C19H20ClN3O3S/c1-23-18(13-9-15(24-2)17(26-4)16(10-13)25-3)21-22-19(23)27-11-12-7-5-6-8-14(12)20/h5-10H,11H2,1-4H3
InChIKeyVYBLSCPYVVTDPY-UHFFFAOYSA-N
XLogP4.45
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 43816029
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
3-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17384135
4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 151850921
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 4819025
1-(4-chlorophenyl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2136427
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719156
3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 151543930
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17301935
3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole
CID 126354880
4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150520201

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (CID 17301854) is 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is COc1cc(-c2nnc(SCc3ccccc3Cl)n2C)cc(OC)c1OC.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The InChIKey is VYBLSCPYVVTDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-23-18(13-9-15(24-2)17(26-4)16(10-13)25-3)21-22-19(23)27-11-12-7-5-6-8-14(12)20/h5-10H,11H2,1-4H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole has a molecular weight of 405.91 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 17301854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).