2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole

C21H17Cl2N5O2S — CID 60583322

IUPAC2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-n1c(SCc2nnc(C3CC3)o2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2N5O2S/c1-29-17-8-7-15(23)10-16(17)28-19(13-3-2-4-14(22)9-13)25-27-21(28)31-11-18-24-26-20(30-18)12-5-6-12/h2-4,7-10,12H,5-6,11H2,1H3
InChIKeyAKGNDPMXJRLYHE-UHFFFAOYSA-N
MW474.37 g/mol
LogP5.80
Rot. Bonds7

About 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole

2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole (PubChem CID 60583322) has the molecular formula C21H17Cl2N5O2S and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
PubChem CID60583322
Molecular FormulaC21H17Cl2N5O2S
Molecular Weight474.37 g/mol
Exact Mass473.05
IUPAC Name2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-n1c(SCc2nnc(C3CC3)o2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2N5O2S/c1-29-17-8-7-15(23)10-16(17)28-19(13-3-2-4-14(22)9-13)25-27-21(28)31-11-18-24-26-20(30-18)12-5-6-12/h2-4,7-10,12H,5-6,11H2,1H3
InChIKeyAKGNDPMXJRLYHE-UHFFFAOYSA-N
XLogP5.80
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole (CID 60583322) is 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole is COc1ccc(Cl)cc1-n1c(SCc2nnc(C3CC3)o2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole?
The InChIKey is AKGNDPMXJRLYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O2S/c1-29-17-8-7-15(23)10-16(17)28-19(13-3-2-4-14(22)9-13)25-27-21(28)31-11-18-24-26-20(30-18)12-5-6-12/h2-4,7-10,12H,5-6,11H2,1H3.
What are the key properties of 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole?
2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole has a molecular weight of 474.37 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole is sourced from PubChem (CID 60583322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).