4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione

C16H12BrClN4S — CID 2323813

IUPAC4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
SMILESS=c1n(N=Cc2ccc(Br)cc2)cnn1Cc1ccccc1Cl
InChIInChI=1S/C16H12BrClN4S/c17-14-7-5-12(6-8-14)9-19-22-11-20-21(16(22)23)10-13-3-1-2-4-15(13)18/h1-9,11H,10H2
InChIKeyMNKFGFAKKFHUBH-UHFFFAOYSA-N
MW407.72 g/mol
LogP4.76
Rot. Bonds4

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

4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione (PubChem CID 2323813) has the molecular formula C16H12BrClN4S and a molecular weight of 407.72 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
PubChem CID2323813
Molecular FormulaC16H12BrClN4S
Molecular Weight407.72 g/mol
Exact Mass405.97
IUPAC Name4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
SMILESS=c1n(N=Cc2ccc(Br)cc2)cnn1Cc1ccccc1Cl
InChIInChI=1S/C16H12BrClN4S/c17-14-7-5-12(6-8-14)9-19-22-11-20-21(16(22)23)10-13-3-1-2-4-15(13)18/h1-9,11H,10H2
InChIKeyMNKFGFAKKFHUBH-UHFFFAOYSA-N
XLogP4.76
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.72
LogP ≤ 54.76
H-Bond Donors ≤ 50
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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
CID 2323817
methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6900288
2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 6900289
2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione
CID 6900278
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-4-ylmethanimine chloride
CID 53347686
5-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]tetrazole
CID 9421897
(E)-1-(4-tert-butylphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 5342732
1-(3-bromo-4-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 1125280
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-bromophenyl)methanimine
CID 5343052
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 5405984
4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2141908
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 7387962

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione (CID 2323813) is 4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione is S=c1n(N=Cc2ccc(Br)cc2)cnn1Cc1ccccc1Cl.
What is the InChIKey of 4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is MNKFGFAKKFHUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4S/c17-14-7-5-12(6-8-14)9-19-22-11-20-21(16(22)23)10-13-3-1-2-4-15(13)18/h1-9,11H,10H2.
What are the key properties of 4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione?
4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 407.72 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 2323813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).