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

C14H20N4OS — CID 61418124

IUPAC3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(C)Cc2ccccc2OC)n[nH]c1=S
InChIInChI=1S/C14H20N4OS/c1-4-9-18-13(15-16-14(18)20)17(2)10-11-7-5-6-8-12(11)19-3/h5-8H,4,9-10H2,1-3H3,(H,16,20)
InChIKeyOJZYOXUGFGLFFK-UHFFFAOYSA-N
MW292.41 g/mol
LogP3.00
Rot. Bonds6

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

3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 61418124) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID61418124
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(C)Cc2ccccc2OC)n[nH]c1=S
InChIInChI=1S/C14H20N4OS/c1-4-9-18-13(15-16-14(18)20)17(2)10-11-7-5-6-8-12(11)19-3/h5-8H,4,9-10H2,1-3H3,(H,16,20)
InChIKeyOJZYOXUGFGLFFK-UHFFFAOYSA-N
XLogP3.00
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione (CID 61418124) is 3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N(C)Cc2ccccc2OC)n[nH]c1=S.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OJZYOXUGFGLFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-4-9-18-13(15-16-14(18)20)17(2)10-11-7-5-6-8-12(11)19-3/h5-8H,4,9-10H2,1-3H3,(H,16,20).
What are the key properties of 3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 292.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61418124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).