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

C17H25BrN4O2S — CID 66545004

IUPAC4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1cc(OCC)c(OC(C)C)cc1Br
InChIInChI=1S/C17H25BrN4O2S/c1-5-7-16-20-21-17(25)22(16)19-10-12-8-14(23-6-2)15(9-13(12)18)24-11(3)4/h8-9,11,19H,5-7,10H2,1-4H3,(H,21,25)
InChIKeyJVQKCCDVCRODMA-UHFFFAOYSA-N
MW429.38 g/mol
LogP4.59
Rot. Bonds9

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

4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 66545004) has the molecular formula C17H25BrN4O2S and a molecular weight of 429.38 g/mol. Its IUPAC name is 4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID66545004
Molecular FormulaC17H25BrN4O2S
Molecular Weight429.38 g/mol
Exact Mass428.09
IUPAC Name4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1cc(OCC)c(OC(C)C)cc1Br
InChIInChI=1S/C17H25BrN4O2S/c1-5-7-16-20-21-17(25)22(16)19-10-12-8-14(23-6-2)15(9-13(12)18)24-11(3)4/h8-9,11,19H,5-7,10H2,1-4H3,(H,21,25)
InChIKeyJVQKCCDVCRODMA-UHFFFAOYSA-N
XLogP4.59
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544459
4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66543222
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725934
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544504
1-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-methylmethanamine
CID 66533821
4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725888
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541271
2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
CID 66541423
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66525625
1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine
CID 66544764
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541488
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66541527

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 66545004) is 4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1cc(OCC)c(OC(C)C)cc1Br.
What is the InChIKey of 4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JVQKCCDVCRODMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2S/c1-5-7-16-20-21-17(25)22(16)19-10-12-8-14(23-6-2)15(9-13(12)18)24-11(3)4/h8-9,11,19H,5-7,10H2,1-4H3,(H,21,25).
What are the key properties of 4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 429.38 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66545004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).