4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione

C13H8BrClN4S2 — CID 6882623

IUPAC4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/c1ccc(Br)s1
InChIInChI=1S/C13H8BrClN4S2/c14-11-6-5-10(21-11)7-16-19-12(17-18-13(19)20)8-1-3-9(15)4-2-8/h1-7H,(H,18,20)/b16-7+
InChIKeyHPWBWQVVORBQKS-FRKPEAEDSA-N
MW399.73 g/mol
LogP4.97
Rot. Bonds3

About 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6882623) has the molecular formula C13H8BrClN4S2 and a molecular weight of 399.73 g/mol. Its IUPAC name is 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6882623
Molecular FormulaC13H8BrClN4S2
Molecular Weight399.73 g/mol
Exact Mass397.91
IUPAC Name4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/c1ccc(Br)s1
InChIInChI=1S/C13H8BrClN4S2/c14-11-6-5-10(21-11)7-16-19-12(17-18-13(19)20)8-1-3-9(15)4-2-8/h1-7H,(H,18,20)/b16-7+
InChIKeyHPWBWQVVORBQKS-FRKPEAEDSA-N
XLogP4.97
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.73
LogP ≤ 54.97
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-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6886396
4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 1309395
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 939929
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 135650865
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 1389832
3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5350823
3-(4-chlorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135684599
3-(4-chlorophenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860239
4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 3732410
3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951470
3-(4-chlorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860812
4-[(E)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6864486

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 6882623) is 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/c1ccc(Br)s1.
What is the InChIKey of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HPWBWQVVORBQKS-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H8BrClN4S2/c14-11-6-5-10(21-11)7-16-19-12(17-18-13(19)20)8-1-3-9(15)4-2-8/h1-7H,(H,18,20)/b16-7+.
What are the key properties of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 399.73 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6882623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).