4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione

C12H13N7S — CID 859976

IUPAC4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C12H13N7S/c1-2-18-10(13-15-12(18)20)8-19-16-11(14-17-19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,15,20)
InChIKeyJMBQRZWXQXCCGV-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.66
Rot. Bonds4

About 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 859976) has the molecular formula C12H13N7S and a molecular weight of 287.35 g/mol. Its IUPAC name is 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID859976
Molecular FormulaC12H13N7S
Molecular Weight287.35 g/mol
Exact Mass287.10
IUPAC Name4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C12H13N7S/c1-2-18-10(13-15-12(18)20)8-19-16-11(14-17-19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,15,20)
InChIKeyJMBQRZWXQXCCGV-UHFFFAOYSA-N
XLogP1.66
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 859976) is 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione is CCn1c(Cn2nnc(-c3ccccc3)n2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JMBQRZWXQXCCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7S/c1-2-18-10(13-15-12(18)20)8-19-16-11(14-17-19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,15,20).
What are the key properties of 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 287.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 859976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).