3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

C19H20ClN3OS — CID 17267002

IUPAC3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(C)c2)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C19H20ClN3OS/c1-4-23-18(16-11-15(20)8-9-17(16)24-3)21-22-19(23)25-12-14-7-5-6-13(2)10-14/h5-11H,4,12H2,1-3H3
InChIKeyDKZDXCVFMMMSOM-UHFFFAOYSA-N
MW373.91 g/mol
LogP5.23
Rot. Bonds6

About 3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 17267002) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID17267002
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(C)c2)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C19H20ClN3OS/c1-4-23-18(16-11-15(20)8-9-17(16)24-3)21-22-19(23)25-12-14-7-5-6-13(2)10-14/h5-11H,4,12H2,1-3H3
InChIKeyDKZDXCVFMMMSOM-UHFFFAOYSA-N
XLogP5.23
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 8708340
3-[(4-bromophenyl)methylsulfanyl]-5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731565
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272
3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19731678
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
4-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731654
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 92645339
3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17388486
3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 21371423
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 92645336
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 17267002) is 3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2cccc(C)c2)nnc1-c1cc(Cl)ccc1OC.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is DKZDXCVFMMMSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c1-4-23-18(16-11-15(20)8-9-17(16)24-3)21-22-19(23)25-12-14-7-5-6-13(2)10-14/h5-11H,4,12H2,1-3H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 373.91 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17267002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).