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

C17H25BrN4O2S — CID 66544459

IUPAC4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCOc1cc(Br)c(CNn2c(CCC)n[nH]c2=S)cc1OCC
InChIInChI=1S/C17H25BrN4O2S/c1-4-7-16-20-21-17(25)22(16)19-11-12-9-14(23-6-3)15(10-13(12)18)24-8-5-2/h9-10,19H,4-8,11H2,1-3H3,(H,21,25)
InChIKeyRNLMRXLYXLVWLQ-UHFFFAOYSA-N
MW429.38 g/mol
LogP4.59
Rot. Bonds10

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

4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 66544459) has the molecular formula C17H25BrN4O2S and a molecular weight of 429.38 g/mol. Its IUPAC name is 4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID66544459
Molecular FormulaC17H25BrN4O2S
Molecular Weight429.38 g/mol
Exact Mass428.09
IUPAC Name4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCOc1cc(Br)c(CNn2c(CCC)n[nH]c2=S)cc1OCC
InChIInChI=1S/C17H25BrN4O2S/c1-4-7-16-20-21-17(25)22(16)19-11-12-9-14(23-6-3)15(10-13(12)18)24-8-5-2/h9-10,19H,4-8,11H2,1-3H3,(H,21,25)
InChIKeyRNLMRXLYXLVWLQ-UHFFFAOYSA-N
XLogP4.59
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
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-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66545004
4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541930
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
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
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
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66541780
4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541684
4-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66542830

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 66544459) is 4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCOc1cc(Br)c(CNn2c(CCC)n[nH]c2=S)cc1OCC.
What is the InChIKey of 4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RNLMRXLYXLVWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2S/c1-4-7-16-20-21-17(25)22(16)19-11-12-9-14(23-6-3)15(10-13(12)18)24-8-5-2/h9-10,19H,4-8,11H2,1-3H3,(H,21,25).
What are the key properties of 4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 429.38 g/mol, XLogP of 4.59, 10 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-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66544459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).