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

C10H9BrN4S — CID 7672159

IUPAC4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1cccc(Br)c1
InChIInChI=1S/C10H9BrN4S/c1-7-13-14-10(16)15(7)12-6-8-3-2-4-9(11)5-8/h2-6H,1H3,(H,14,16)/b12-6-
InChIKeyNGORZUUPEADFCY-SDQBBNPISA-N
MW297.18 g/mol
LogP2.89
Rot. Bonds2

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

4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 7672159) has the molecular formula C10H9BrN4S and a molecular weight of 297.18 g/mol. Its IUPAC name is 4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID7672159
Molecular FormulaC10H9BrN4S
Molecular Weight297.18 g/mol
Exact Mass295.97
IUPAC Name4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1cccc(Br)c1
InChIInChI=1S/C10H9BrN4S/c1-7-13-14-10(16)15(7)12-6-8-3-2-4-9(11)5-8/h2-6H,1H3,(H,14,16)/b12-6-
InChIKeyNGORZUUPEADFCY-SDQBBNPISA-N
XLogP2.89
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178
4-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5452095
3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340517
3-(3-methylphenyl)-4-[(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929573
4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 78526091
3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257193
4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5412794
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6404031
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
4-[(E)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6864486
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 7672159) is 4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C\c1cccc(Br)c1.
What is the InChIKey of 4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NGORZUUPEADFCY-SDQBBNPISA-N. The full InChI is InChI=1S/C10H9BrN4S/c1-7-13-14-10(16)15(7)12-6-8-3-2-4-9(11)5-8/h2-6H,1H3,(H,14,16)/b12-6-.
What are the key properties of 4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 297.18 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7672159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).