4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C8H7BrN4OS — CID 5412794

IUPAC4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1ccc(Br)o1
InChIInChI=1S/C8H7BrN4OS/c1-5-11-12-8(15)13(5)10-4-6-2-3-7(9)14-6/h2-4H,1H3,(H,12,15)/b10-4-
InChIKeyIWZWTEHTDRSERZ-WMZJFQQLSA-N
MW287.14 g/mol
LogP2.49
Rot. Bonds2

About 4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 5412794) has the molecular formula C8H7BrN4OS and a molecular weight of 287.14 g/mol. Its IUPAC name is 4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID5412794
Molecular FormulaC8H7BrN4OS
Molecular Weight287.14 g/mol
Exact Mass285.95
IUPAC Name4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1ccc(Br)o1
InChIInChI=1S/C8H7BrN4OS/c1-5-11-12-8(15)13(5)10-4-6-2-3-7(9)14-6/h2-4H,1H3,(H,12,15)/b10-4-
InChIKeyIWZWTEHTDRSERZ-WMZJFQQLSA-N
XLogP2.49
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339384
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 10498243
4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 78526091
4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672159
4-[(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 668487
3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257185
3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257193
4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5473247
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135617951
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 5412794) is 4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C\c1ccc(Br)o1.
What is the InChIKey of 4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IWZWTEHTDRSERZ-WMZJFQQLSA-N. The full InChI is InChI=1S/C8H7BrN4OS/c1-5-11-12-8(15)13(5)10-4-6-2-3-7(9)14-6/h2-4H,1H3,(H,12,15)/b10-4-.
What are the key properties of 4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 287.14 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5412794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).