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

C13H11BrN6S — CID 6404031

IUPAC4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C\c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H11BrN6S/c1-8-6-11(17-16-8)12-18-19-13(21)20(12)15-7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,16,17)(H,19,21)/b15-7-
InChIKeyYCIDJVCQERYXNC-CHHVJCJISA-N
MW363.24 g/mol
LogP3.28
Rot. Bonds3

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

4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6404031) has the molecular formula C13H11BrN6S and a molecular weight of 363.24 g/mol. Its IUPAC name is 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6404031
Molecular FormulaC13H11BrN6S
Molecular Weight363.24 g/mol
Exact Mass361.99
IUPAC Name4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C\c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H11BrN6S/c1-8-6-11(17-16-8)12-18-19-13(21)20(12)15-7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,16,17)(H,19,21)/b15-7-
InChIKeyYCIDJVCQERYXNC-CHHVJCJISA-N
XLogP3.28
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

3-(5-methyl-1H-pyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1392391
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1401365
4-[(E)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6864486
4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6878088
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6891863
3-(5-methyl-1H-pyrazol-3-yl)-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6407516
4-[(Z)-(3-chlorophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6403953
3-(5-methyl-1H-pyrazol-3-yl)-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6403976
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6868074
4-[(2-fluorophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1416645
4-[(Z)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6866726
4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 136671534

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6404031) is 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2/N=C\c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YCIDJVCQERYXNC-CHHVJCJISA-N. The full InChI is InChI=1S/C13H11BrN6S/c1-8-6-11(17-16-8)12-18-19-13(21)20(12)15-7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,16,17)(H,19,21)/b15-7-.
What are the key properties of 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 363.24 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6404031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).