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

C15H17BrN4S — CID 6860263

IUPAC4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Br)c1
InChIInChI=1S/C15H17BrN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,19,21)/b17-10+
InChIKeyLKQFXUSTJXHWFW-LICLKQGHSA-N
MW365.30 g/mol
LogP4.63
Rot. Bonds3

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

4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 6860263) has the molecular formula C15H17BrN4S and a molecular weight of 365.30 g/mol. Its IUPAC name is 4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID6860263
Molecular FormulaC15H17BrN4S
Molecular Weight365.30 g/mol
Exact Mass364.04
IUPAC Name4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Br)c1
InChIInChI=1S/C15H17BrN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,19,21)/b17-10+
InChIKeyLKQFXUSTJXHWFW-LICLKQGHSA-N
XLogP4.63
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 6860263) is 4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Br)c1.
What is the InChIKey of 4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LKQFXUSTJXHWFW-LICLKQGHSA-N. The full InChI is InChI=1S/C15H17BrN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,19,21)/b17-10+.
What are the key properties of 4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 365.30 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).