4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

C14H19BrN4OS — CID 4725934

IUPAC4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCC
InChIInChI=1S/C14H19BrN4OS/c1-3-5-13-17-18-14(21)19(13)16-9-10-8-11(15)6-7-12(10)20-4-2/h6-8,16H,3-5,9H2,1-2H3,(H,18,21)
InChIKeyQCHGNUPSGGAVPT-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.80
Rot. Bonds7

About 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725934) has the molecular formula C14H19BrN4OS and a molecular weight of 371.30 g/mol. Its IUPAC name is 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4725934
Molecular FormulaC14H19BrN4OS
Molecular Weight371.30 g/mol
Exact Mass370.05
IUPAC Name4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCC
InChIInChI=1S/C14H19BrN4OS/c1-3-5-13-17-18-14(21)19(13)16-9-10-8-11(15)6-7-12(10)20-4-2/h6-8,16H,3-5,9H2,1-2H3,(H,18,21)
InChIKeyQCHGNUPSGGAVPT-UHFFFAOYSA-N
XLogP3.80
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725899
4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725888
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726633
4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544459
4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725928
4-[(2,4-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725868
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727737
4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725976
N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263767
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541271
4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726248

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 4725934) is 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCC.
What is the InChIKey of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QCHGNUPSGGAVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4OS/c1-3-5-13-17-18-14(21)19(13)16-9-10-8-11(15)6-7-12(10)20-4-2/h6-8,16H,3-5,9H2,1-2H3,(H,18,21).
What are the key properties of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 371.30 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).