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

C22H21ClN4O2S — CID 37109550

IUPAC5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole
SMILESCOCCCn1c(SCc2cc(-c3ccccc3)no2)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H21ClN4O2S/c1-28-13-7-12-27-21(18-10-5-6-11-19(18)23)24-25-22(27)30-15-17-14-20(26-29-17)16-8-3-2-4-9-16/h2-6,8-11,14H,7,12-13,15H2,1H3
InChIKeyHZDGREWQEOVQFO-UHFFFAOYSA-N
MW440.96 g/mol
LogP5.58
Rot. Bonds9

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

5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole (PubChem CID 37109550) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole
PubChem CID37109550
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole
SMILESCOCCCn1c(SCc2cc(-c3ccccc3)no2)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H21ClN4O2S/c1-28-13-7-12-27-21(18-10-5-6-11-19(18)23)24-25-22(27)30-15-17-14-20(26-29-17)16-8-3-2-4-9-16/h2-6,8-11,14H,7,12-13,15H2,1H3
InChIKeyHZDGREWQEOVQFO-UHFFFAOYSA-N
XLogP5.58
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.96
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole?
The IUPAC name of 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole (CID 37109550) is 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole is COCCCn1c(SCc2cc(-c3ccccc3)no2)nnc1-c1ccccc1Cl.
What is the InChIKey of 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole?
The InChIKey is HZDGREWQEOVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-28-13-7-12-27-21(18-10-5-6-11-19(18)23)24-25-22(27)30-15-17-14-20(26-29-17)16-8-3-2-4-9-16/h2-6,8-11,14H,7,12-13,15H2,1H3.
What are the key properties of 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole?
5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole has a molecular weight of 440.96 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2-oxazole is sourced from PubChem (CID 37109550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).