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

C16H19N5OS2 — CID 1254857

IUPAC5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCn1c(SCc2nc(-c3cccs3)no2)nnc1C1CCCCC1
InChIInChI=1S/C16H19N5OS2/c1-21-15(11-6-3-2-4-7-11)18-19-16(21)24-10-13-17-14(20-22-13)12-8-5-9-23-12/h5,8-9,11H,2-4,6-7,10H2,1H3
InChIKeyRIYHJWOTNJXDLV-UHFFFAOYSA-N
MW361.50 g/mol
LogP4.27
Rot. Bonds5

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

5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 1254857) has the molecular formula C16H19N5OS2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID1254857
Molecular FormulaC16H19N5OS2
Molecular Weight361.50 g/mol
Exact Mass361.10
IUPAC Name5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCn1c(SCc2nc(-c3cccs3)no2)nnc1C1CCCCC1
InChIInChI=1S/C16H19N5OS2/c1-21-15(11-6-3-2-4-7-11)18-19-16(21)24-10-13-17-14(20-22-13)12-8-5-9-23-12/h5,8-9,11H,2-4,6-7,10H2,1H3
InChIKeyRIYHJWOTNJXDLV-UHFFFAOYSA-N
XLogP4.27
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 1254857) is 5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is Cn1c(SCc2nc(-c3cccs3)no2)nnc1C1CCCCC1.
What is the InChIKey of 5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is RIYHJWOTNJXDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS2/c1-21-15(11-6-3-2-4-7-11)18-19-16(21)24-10-13-17-14(20-22-13)12-8-5-9-23-12/h5,8-9,11H,2-4,6-7,10H2,1H3.
What are the key properties of 5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 361.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 1254857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).