N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine

C15H20N4OS — CID 64627134

IUPACN-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine
SMILESCOc1ccc(CNC2CC2)cc1CSc1n[nH]c(C)n1
InChIInChI=1S/C15H20N4OS/c1-10-17-15(19-18-10)21-9-12-7-11(3-6-14(12)20-2)8-16-13-4-5-13/h3,6-7,13,16H,4-5,8-9H2,1-2H3,(H,17,18,19)
InChIKeyUMRFWUZOLORMQG-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.67
Rot. Bonds7

About N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine

N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine (PubChem CID 64627134) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine
PubChem CID64627134
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC NameN-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine
SMILESCOc1ccc(CNC2CC2)cc1CSc1n[nH]c(C)n1
InChIInChI=1S/C15H20N4OS/c1-10-17-15(19-18-10)21-9-12-7-11(3-6-14(12)20-2)8-16-13-4-5-13/h3,6-7,13,16H,4-5,8-9H2,1-2H3,(H,17,18,19)
InChIKeyUMRFWUZOLORMQG-UHFFFAOYSA-N
XLogP2.67
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Analyze N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine with MolForge

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Related Compounds

N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 55240414
N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine
CID 64614472
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine
CID 62017814
1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine
CID 64626408
N-[[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 63982071
N-[[4-methoxy-3-[[methyl(pentan-3-yl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62017227
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475
4-[(4-methoxy-3-methylphenyl)methylamino]cyclohexan-1-ol
CID 43233134
N-[[3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-methoxyphenyl]methyl]cyclopropanamine
CID 62019463
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 24657713
N-[[4-methoxy-3-[[methyl(pentyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62017224
N-[[3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine
CID 62018191

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine (CID 64627134) is N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine is COc1ccc(CNC2CC2)cc1CSc1n[nH]c(C)n1.
What is the InChIKey of N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine?
The InChIKey is UMRFWUZOLORMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-10-17-15(19-18-10)21-9-12-7-11(3-6-14(12)20-2)8-16-13-4-5-13/h3,6-7,13,16H,4-5,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine?
N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine has a molecular weight of 304.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 64627134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).