3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C16H14BrN3OS — CID 17376806

IUPAC3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccc3cc(Br)ccc3c2)n[nH]c1=S
InChIInChI=1S/C16H14BrN3OS/c1-2-7-20-15(18-19-16(20)22)10-21-14-6-4-11-8-13(17)5-3-12(11)9-14/h2-6,8-9H,1,7,10H2,(H,19,22)
InChIKeyCGOLVNJFTQGQGL-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.62
Rot. Bonds5

About 3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 17376806) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is 3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID17376806
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccc3cc(Br)ccc3c2)n[nH]c1=S
InChIInChI=1S/C16H14BrN3OS/c1-2-7-20-15(18-19-16(20)22)10-21-14-6-4-11-8-13(17)5-3-12(11)9-14/h2-6,8-9H,1,7,10H2,(H,19,22)
InChIKeyCGOLVNJFTQGQGL-UHFFFAOYSA-N
XLogP4.62
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 17376806) is 3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(COc2ccc3cc(Br)ccc3c2)n[nH]c1=S.
What is the InChIKey of 3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CGOLVNJFTQGQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-2-7-20-15(18-19-16(20)22)10-21-14-6-4-11-8-13(17)5-3-12(11)9-14/h2-6,8-9H,1,7,10H2,(H,19,22).
What are the key properties of 3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 376.28 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17376806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).