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

C10H11BrN4OS — CID 110339384

IUPAC4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C/c1ccc(Br)o1
InChIInChI=1S/C10H11BrN4OS/c1-2-3-9-13-14-10(17)15(9)12-6-7-4-5-8(11)16-7/h4-6H,2-3H2,1H3,(H,14,17)/b12-6+
InChIKeyGUHQXVHHVODRMZ-WUXMJOGZSA-N
MW315.20 g/mol
LogP3.13
Rot. Bonds4

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

4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 110339384) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is 4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID110339384
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C/c1ccc(Br)o1
InChIInChI=1S/C10H11BrN4OS/c1-2-3-9-13-14-10(17)15(9)12-6-7-4-5-8(11)16-7/h4-6H,2-3H2,1H3,(H,14,17)/b12-6+
InChIKeyGUHQXVHHVODRMZ-WUXMJOGZSA-N
XLogP3.13
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.13
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-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5412794
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519954
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672861
3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519724
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 848005
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873872
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136920950
4-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672875

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 110339384) is 4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1/N=C/c1ccc(Br)o1.
What is the InChIKey of 4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GUHQXVHHVODRMZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c1-2-3-9-13-14-10(17)15(9)12-6-7-4-5-8(11)16-7/h4-6H,2-3H2,1H3,(H,14,17)/b12-6+.
What are the key properties of 4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 315.20 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110339384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).