N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine

C14H20N4OS — CID 64619259

IUPACN-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(CSc2ncn[nH]2)c1
InChIInChI=1S/C14H20N4OS/c1-3-6-15-8-11-4-5-13(19-2)12(7-11)9-20-14-16-10-17-18-14/h4-5,7,10,15H,3,6,8-9H2,1-2H3,(H,16,17,18)
InChIKeyLPZQPOLNSIGTDA-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.61
Rot. Bonds8

About N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine

N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine (PubChem CID 64619259) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine
PubChem CID64619259
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC NameN-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(CSc2ncn[nH]2)c1
InChIInChI=1S/C14H20N4OS/c1-3-6-15-8-11-4-5-13(19-2)12(7-11)9-20-14-16-10-17-18-14/h4-5,7,10,15H,3,6,8-9H2,1-2H3,(H,16,17,18)
InChIKeyLPZQPOLNSIGTDA-UHFFFAOYSA-N
XLogP2.61
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
N-[[4-methoxy-3-(phenoxymethyl)phenyl]methyl]propan-1-amine
CID 62016883
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
CID 62017264
N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 107783917
N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine
CID 64647084
N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 77065947
1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine
CID 64626408
1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885267
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[[4-(ethoxymethoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 65369500

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine (CID 64619259) is N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OC)c(CSc2ncn[nH]2)c1.
What is the InChIKey of N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine?
The InChIKey is LPZQPOLNSIGTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-3-6-15-8-11-4-5-13(19-2)12(7-11)9-20-14-16-10-17-18-14/h4-5,7,10,15H,3,6,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine?
N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine has a molecular weight of 292.41 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 64619259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).