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

C14H19BrN4O2S — CID 66543222

IUPAC4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)c(Br)cc1OC(C)C
InChIInChI=1S/C14H19BrN4O2S/c1-8(2)21-13-6-11(15)10(5-12(13)20-4)7-16-19-9(3)17-18-14(19)22/h5-6,8,16H,7H2,1-4H3,(H,18,22)
InChIKeyDVYYHYIXTITRFN-UHFFFAOYSA-N
MW387.30 g/mol
LogP3.55
Rot. Bonds6

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

4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 66543222) has the molecular formula C14H19BrN4O2S and a molecular weight of 387.30 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID66543222
Molecular FormulaC14H19BrN4O2S
Molecular Weight387.30 g/mol
Exact Mass386.04
IUPAC Name4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)c(Br)cc1OC(C)C
InChIInChI=1S/C14H19BrN4O2S/c1-8(2)21-13-6-11(15)10(5-12(13)20-4)7-16-19-9(3)17-18-14(19)22/h5-6,8,16H,7H2,1-4H3,(H,18,22)
InChIKeyDVYYHYIXTITRFN-UHFFFAOYSA-N
XLogP3.55
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 53.55
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-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544722
4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66545004
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-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66543116
4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66545051
4-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66543155
4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66545021
2-(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)-N-methylethanamine
CID 117486828
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544504
4-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66539904

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 66543222) is 4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1cc(CNn2c(C)n[nH]c2=S)c(Br)cc1OC(C)C.
What is the InChIKey of 4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DVYYHYIXTITRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2S/c1-8(2)21-13-6-11(15)10(5-12(13)20-4)7-16-19-9(3)17-18-14(19)22/h5-6,8,16H,7H2,1-4H3,(H,18,22).
What are the key properties of 4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 387.30 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66543222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).