5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole

C16H13N5OS2 — CID 1260284

IUPAC5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole
SMILESC=CCn1c(SCc2ccc3nonc3c2)nnc1-c1cccs1
InChIInChI=1S/C16H13N5OS2/c1-2-7-21-15(14-4-3-8-23-14)17-18-16(21)24-10-11-5-6-12-13(9-11)20-22-19-12/h2-6,8-9H,1,7,10H2
InChIKeyHRZNSLDMHKJFEU-UHFFFAOYSA-N
MW355.45 g/mol
LogP4.02
Rot. Bonds6

About 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole

5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole (PubChem CID 1260284) has the molecular formula C16H13N5OS2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole
PubChem CID1260284
Molecular FormulaC16H13N5OS2
Molecular Weight355.45 g/mol
Exact Mass355.06
IUPAC Name5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole
SMILESC=CCn1c(SCc2ccc3nonc3c2)nnc1-c1cccs1
InChIInChI=1S/C16H13N5OS2/c1-2-7-21-15(14-4-3-8-23-14)17-18-16(21)24-10-11-5-6-12-13(9-11)20-22-19-12/h2-6,8-9H,1,7,10H2
InChIKeyHRZNSLDMHKJFEU-UHFFFAOYSA-N
XLogP4.02
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
The IUPAC name of 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole (CID 1260284) is 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole is C=CCn1c(SCc2ccc3nonc3c2)nnc1-c1cccs1.
What is the InChIKey of 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
The InChIKey is HRZNSLDMHKJFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS2/c1-2-7-21-15(14-4-3-8-23-14)17-18-16(21)24-10-11-5-6-12-13(9-11)20-22-19-12/h2-6,8-9H,1,7,10H2.
What are the key properties of 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole has a molecular weight of 355.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 1260284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).