5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C20H17ClN4S2 — CID 38874384

IUPAC5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESClc1ccc(CSc2nnc(Cc3cccs3)n2C2CC2)c2ncccc12
InChIInChI=1S/C20H17ClN4S2/c21-17-8-5-13(19-16(17)4-1-9-22-19)12-27-20-24-23-18(25(20)14-6-7-14)11-15-3-2-10-26-15/h1-5,8-10,14H,6-7,11-12H2
InChIKeyWCOUJZGVIQMOAW-UHFFFAOYSA-N
MW412.97 g/mol
LogP5.76
Rot. Bonds6

About 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 38874384) has the molecular formula C20H17ClN4S2 and a molecular weight of 412.97 g/mol. Its IUPAC name is 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID38874384
Molecular FormulaC20H17ClN4S2
Molecular Weight412.97 g/mol
Exact Mass412.06
IUPAC Name5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESClc1ccc(CSc2nnc(Cc3cccs3)n2C2CC2)c2ncccc12
InChIInChI=1S/C20H17ClN4S2/c21-17-8-5-13(19-16(17)4-1-9-22-19)12-27-20-24-23-18(25(20)14-6-7-14)11-15-3-2-10-26-15/h1-5,8-10,14H,6-7,11-12H2
InChIKeyWCOUJZGVIQMOAW-UHFFFAOYSA-N
XLogP5.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.97
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline with MolForge

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Launch Full Analysis

Related Compounds

8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 37159372
4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7662578
3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 52566767
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8963054
4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 26972393
1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 16541662
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 78815156
3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
CID 133331280
4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
CID 55988018
N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 52546860
4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78807556
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 33479991

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 38874384) is 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is Clc1ccc(CSc2nnc(Cc3cccs3)n2C2CC2)c2ncccc12.
What is the InChIKey of 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is WCOUJZGVIQMOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4S2/c21-17-8-5-13(19-16(17)4-1-9-22-19)12-27-20-24-23-18(25(20)14-6-7-14)11-15-3-2-10-26-15/h1-5,8-10,14H,6-7,11-12H2.
What are the key properties of 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 412.97 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 38874384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).