3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole

C16H15Cl2N3OS — CID 7651809

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccoc1C
InChIInChI=1S/C16H15Cl2N3OS/c1-3-21-15(13-6-7-22-10(13)2)19-20-16(21)23-9-11-4-5-12(17)8-14(11)18/h4-8H,3,9H2,1-2H3
InChIKeyAWHFHJGVJKGNAO-UHFFFAOYSA-N
MW368.29 g/mol
LogP5.47
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole (PubChem CID 7651809) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole
PubChem CID7651809
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccoc1C
InChIInChI=1S/C16H15Cl2N3OS/c1-3-21-15(13-6-7-22-10(13)2)19-20-16(21)23-9-11-4-5-12(17)8-14(11)18/h4-8H,3,9H2,1-2H3
InChIKeyAWHFHJGVJKGNAO-UHFFFAOYSA-N
XLogP5.47
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.29
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2482234
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
CID 57475369
5-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 43046214
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7651686
N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6470785
3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19726429
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7651805
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2048259
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7651875

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole (CID 7651809) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole is CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccoc1C.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole?
The InChIKey is AWHFHJGVJKGNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-3-21-15(13-6-7-22-10(13)2)19-20-16(21)23-9-11-4-5-12(17)8-14(11)18/h4-8H,3,9H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole has a molecular weight of 368.29 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole is sourced from PubChem (CID 7651809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).