2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C18H15ClN4OS — CID 29383204

IUPAC2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCCn1c(SCc2cc3ccccc3nc2Cl)nnc1-c1ccco1
InChIInChI=1S/C18H15ClN4OS/c1-2-23-17(15-8-5-9-24-15)21-22-18(23)25-11-13-10-12-6-3-4-7-14(12)20-16(13)19/h3-10H,2,11H2,1H3
InChIKeyFSKXWHQAVLANOG-UHFFFAOYSA-N
MW370.87 g/mol
LogP5.05
Rot. Bonds5

About 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 29383204) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID29383204
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCCn1c(SCc2cc3ccccc3nc2Cl)nnc1-c1ccco1
InChIInChI=1S/C18H15ClN4OS/c1-2-23-17(15-8-5-9-24-15)21-22-18(23)25-11-13-10-12-6-3-4-7-14(12)20-16(13)19/h3-10H,2,11H2,1H3
InChIKeyFSKXWHQAVLANOG-UHFFFAOYSA-N
XLogP5.05
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.87
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline with MolForge

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Related Compounds

4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 937641
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 27929242
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethylazanium
CID 2428335
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877
3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 112776960
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724330
2-(4-chlorophenyl)-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 40776551
[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 83274002
3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 154760904
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135568913
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83273797

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 29383204) is 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is CCn1c(SCc2cc3ccccc3nc2Cl)nnc1-c1ccco1.
What is the InChIKey of 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is FSKXWHQAVLANOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-2-23-17(15-8-5-9-24-15)21-22-18(23)25-11-13-10-12-6-3-4-7-14(12)20-16(13)19/h3-10H,2,11H2,1H3.
What are the key properties of 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 370.87 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 29383204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).