3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C14H17N3O2S2 — CID 138047122

IUPAC3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1SCC1(C)COc2cscc2OC1
InChIInChI=1S/C14H17N3O2S2/c1-3-4-17-10-15-16-13(17)21-9-14(2)7-18-11-5-20-6-12(11)19-8-14/h3,5-6,10H,1,4,7-9H2,2H3
InChIKeyBYABGCHIHKMOAX-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.10
Rot. Bonds5

About 3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 138047122) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID138047122
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1SCC1(C)COc2cscc2OC1
InChIInChI=1S/C14H17N3O2S2/c1-3-4-17-10-15-16-13(17)21-9-14(2)7-18-11-5-20-6-12(11)19-8-14/h3,5-6,10H,1,4,7-9H2,2H3
InChIKeyBYABGCHIHKMOAX-UHFFFAOYSA-N
XLogP3.10
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 138047122) is 3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1cnnc1SCC1(C)COc2cscc2OC1.
What is the InChIKey of 3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is BYABGCHIHKMOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-3-4-17-10-15-16-13(17)21-9-14(2)7-18-11-5-20-6-12(11)19-8-14/h3,5-6,10H,1,4,7-9H2,2H3.
What are the key properties of 3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 323.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 138047122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).