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

C18H20ClN5O2S — CID 60564981

IUPAC3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESCOCCCn1c(SCc2noc(C3CC3)n2)nnc1-c1ccccc1Cl
InChIInChI=1S/C18H20ClN5O2S/c1-25-10-4-9-24-16(13-5-2-3-6-14(13)19)21-22-18(24)27-11-15-20-17(26-23-15)12-7-8-12/h2-3,5-6,12H,4,7-11H2,1H3
InChIKeyCVBZSQZUHZTHHB-UHFFFAOYSA-N
MW405.91 g/mol
LogP4.19
Rot. Bonds9

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

3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 60564981) has the molecular formula C18H20ClN5O2S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID60564981
Molecular FormulaC18H20ClN5O2S
Molecular Weight405.91 g/mol
Exact Mass405.10
IUPAC Name3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESCOCCCn1c(SCc2noc(C3CC3)n2)nnc1-c1ccccc1Cl
InChIInChI=1S/C18H20ClN5O2S/c1-25-10-4-9-24-16(13-5-2-3-6-14(13)19)21-22-18(24)27-11-15-20-17(26-23-15)12-7-8-12/h2-3,5-6,12H,4,7-11H2,1H3
InChIKeyCVBZSQZUHZTHHB-UHFFFAOYSA-N
XLogP4.19
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole (CID 60564981) is 3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole is COCCCn1c(SCc2noc(C3CC3)n2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is CVBZSQZUHZTHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2S/c1-25-10-4-9-24-16(13-5-2-3-6-14(13)19)21-22-18(24)27-11-15-20-17(26-23-15)12-7-8-12/h2-3,5-6,12H,4,7-11H2,1H3.
What are the key properties of 3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole?
3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 405.91 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 60564981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).