2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C17H15N5OS2 — CID 2448704

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCc1nnc(SCc2nnc(-c3cccs3)o2)n1Cc1ccccc1
InChIInChI=1S/C17H15N5OS2/c1-12-18-21-17(22(12)10-13-6-3-2-4-7-13)25-11-15-19-20-16(23-15)14-8-5-9-24-14/h2-9H,10-11H2,1H3
InChIKeyZTCXNQOIWFVKOO-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.04
Rot. Bonds6

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 2448704) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID2448704
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCc1nnc(SCc2nnc(-c3cccs3)o2)n1Cc1ccccc1
InChIInChI=1S/C17H15N5OS2/c1-12-18-21-17(22(12)10-13-6-3-2-4-7-13)25-11-15-19-20-16(23-15)14-8-5-9-24-14/h2-9H,10-11H2,1H3
InChIKeyZTCXNQOIWFVKOO-UHFFFAOYSA-N
XLogP4.04
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 2448704) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is Cc1nnc(SCc2nnc(-c3cccs3)o2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is ZTCXNQOIWFVKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c1-12-18-21-17(22(12)10-13-6-3-2-4-7-13)25-11-15-19-20-16(23-15)14-8-5-9-24-14/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 369.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 2448704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).