3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole

C18H13Cl2N3OS2 — CID 2043585

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESClc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1Cc1ccco1
InChIInChI=1S/C18H13Cl2N3OS2/c19-14-5-1-6-15(20)13(14)11-26-18-22-21-17(16-7-3-9-25-16)23(18)10-12-4-2-8-24-12/h1-9H,10-11H2
InChIKeyMSJUPYNWXXXVCO-UHFFFAOYSA-N
MW422.36 g/mol
LogP6.25
Rot. Bonds6

About 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2043585) has the molecular formula C18H13Cl2N3OS2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID2043585
Molecular FormulaC18H13Cl2N3OS2
Molecular Weight422.36 g/mol
Exact Mass420.99
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESClc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1Cc1ccco1
InChIInChI=1S/C18H13Cl2N3OS2/c19-14-5-1-6-15(20)13(14)11-26-18-22-21-17(16-7-3-9-25-16)23(18)10-12-4-2-8-24-12/h1-9H,10-11H2
InChIKeyMSJUPYNWXXXVCO-UHFFFAOYSA-N
XLogP6.25
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole with MolForge

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Related Compounds

4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 99624382
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 112785776
(4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 124848532
N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040686
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 7823573
4-ethyl-5-fluoro-6-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133420901
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2414339
3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 39537793

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole (CID 2043585) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole is Clc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1Cc1ccco1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is MSJUPYNWXXXVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3OS2/c19-14-5-1-6-15(20)13(14)11-26-18-22-21-17(16-7-3-9-25-16)23(18)10-12-4-2-8-24-12/h1-9H,10-11H2.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 422.36 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2043585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).