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

C14H20N4OS — CID 61418075

IUPAC3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(C)Cc2cccc(OC)c2)n[nH]c1=S
InChIInChI=1S/C14H20N4OS/c1-4-8-18-13(15-16-14(18)20)17(2)10-11-6-5-7-12(9-11)19-3/h5-7,9H,4,8,10H2,1-3H3,(H,16,20)
InChIKeyMMUMYJPZZWOCAX-UHFFFAOYSA-N
MW292.41 g/mol
LogP3.00
Rot. Bonds6

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

3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 61418075) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID61418075
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(C)Cc2cccc(OC)c2)n[nH]c1=S
InChIInChI=1S/C14H20N4OS/c1-4-8-18-13(15-16-14(18)20)17(2)10-11-6-5-7-12(9-11)19-3/h5-7,9H,4,8,10H2,1-3H3,(H,16,20)
InChIKeyMMUMYJPZZWOCAX-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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Related Compounds

N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630308
N-[(3-methoxyphenyl)methyl]-N,1-dimethylbenzimidazol-2-amine
CID 171329079
N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 66916764
3-[butyl(methyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 16767876
4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725475
5-N-[(3-methoxyphenyl)methyl]-5-N,1,3-trimethylpyrazole-4,5-diamine
CID 61420309
N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 80679564
methyl 2-[(3-methoxyphenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424187
6-bromo-N-[(3-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 63962800
5-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylpyrimidin-2-amine
CID 171328588
2-N-[(3-methoxyphenyl)methyl]-2-N-methylpyrimidine-2,5-diamine
CID 61420405
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 29429707

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione (CID 61418075) is 3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N(C)Cc2cccc(OC)c2)n[nH]c1=S.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MMUMYJPZZWOCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-4-8-18-13(15-16-14(18)20)17(2)10-11-6-5-7-12(9-11)19-3/h5-7,9H,4,8,10H2,1-3H3,(H,16,20).
What are the key properties of 3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[(3-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-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61418075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).