2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

C21H19ClN4O2S2 — CID 46593621

IUPAC2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESClc1cccc(-c2nc(CSc3nnc(-c4cccs4)n3CC3CCCO3)co2)c1
InChIInChI=1S/C21H19ClN4O2S2/c22-15-5-1-4-14(10-15)20-23-16(12-28-20)13-30-21-25-24-19(18-7-3-9-29-18)26(21)11-17-6-2-8-27-17/h1,3-5,7,9-10,12,17H,2,6,8,11,13H2
InChIKeyDITPQXMXBVJWKA-UHFFFAOYSA-N
MW459.00 g/mol
LogP5.79
Rot. Bonds7

About 2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 46593621) has the molecular formula C21H19ClN4O2S2 and a molecular weight of 459.00 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID46593621
Molecular FormulaC21H19ClN4O2S2
Molecular Weight459.00 g/mol
Exact Mass458.06
IUPAC Name2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESClc1cccc(-c2nc(CSc3nnc(-c4cccs4)n3CC3CCCO3)co2)c1
InChIInChI=1S/C21H19ClN4O2S2/c22-15-5-1-4-14(10-15)20-23-16(12-28-20)13-30-21-25-24-19(18-7-3-9-29-18)26(21)11-17-6-2-8-27-17/h1,3-5,7,9-10,12,17H,2,6,8,11,13H2
InChIKeyDITPQXMXBVJWKA-UHFFFAOYSA-N
XLogP5.79
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.00
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 17438905
2-(2-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725378
2-(furan-2-yl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55529697
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 4880183
6-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 55317764
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33269766
7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136734057
5,7-dimethyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 41072546
4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24679680
N-(3,4-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537535
9-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 42894012

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 46593621) is 2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is Clc1cccc(-c2nc(CSc3nnc(-c4cccs4)n3CC3CCCO3)co2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is DITPQXMXBVJWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S2/c22-15-5-1-4-14(10-15)20-23-16(12-28-20)13-30-21-25-24-19(18-7-3-9-29-18)26(21)11-17-6-2-8-27-17/h1,3-5,7,9-10,12,17H,2,6,8,11,13H2.
What are the key properties of 2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 459.00 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 46593621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).