2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol

C11H8N4OS — CID 135421629

IUPAC2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol
SMILESOc1c(/C=N/c2ncn[nH]2)sc2ccccc12
InChIInChI=1S/C11H8N4OS/c16-10-7-3-1-2-4-8(7)17-9(10)5-12-11-13-6-14-15-11/h1-6,16H,(H,13,14,15)/b12-5+
InChIKeyWQRHFVSKJUBGEE-LFYBBSHMSA-N
MW244.28 g/mol
LogP2.48
Rot. Bonds2

About 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol

2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol (PubChem CID 135421629) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol
PubChem CID135421629
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol
SMILESOc1c(/C=N/c2ncn[nH]2)sc2ccccc12
InChIInChI=1S/C11H8N4OS/c16-10-7-3-1-2-4-8(7)17-9(10)5-12-11-13-6-14-15-11/h1-6,16H,(H,13,14,15)/b12-5+
InChIKeyWQRHFVSKJUBGEE-LFYBBSHMSA-N
XLogP2.48
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol
CID 3263597
4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione
CID 137249251
2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid
CID 137036922
2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide
CID 135972868
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol
CID 137047782
1-(2-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 71819884
2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol
CID 916108
2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol
CID 135975994
4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol
CID 135699033
2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135615334
4-methyl-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 3638940
(Z)-1-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 5391184

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol?
The IUPAC name of 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol (CID 135421629) is 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol?
The canonical SMILES for 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol is Oc1c(/C=N/c2ncn[nH]2)sc2ccccc12.
What is the InChIKey of 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol?
The InChIKey is WQRHFVSKJUBGEE-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H8N4OS/c16-10-7-3-1-2-4-8(7)17-9(10)5-12-11-13-6-14-15-11/h1-6,16H,(H,13,14,15)/b12-5+.
What are the key properties of 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol?
2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol has a molecular weight of 244.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol is sourced from PubChem (CID 135421629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).