1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

C13H18N4OS — CID 64625732

IUPAC1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCOc1ccc(C(N)C(C)Sc2n[nH]c(C)n2)cc1
InChIInChI=1S/C13H18N4OS/c1-8(19-13-15-9(2)16-17-13)12(14)10-4-6-11(18-3)7-5-10/h4-8,12H,14H2,1-3H3,(H,15,16,17)
InChIKeyZPNCEPQAPCSLAC-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.30
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (PubChem CID 64625732) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
PubChem CID64625732
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCOc1ccc(C(N)C(C)Sc2n[nH]c(C)n2)cc1
InChIInChI=1S/C13H18N4OS/c1-8(19-13-15-9(2)16-17-13)12(14)10-4-6-11(18-3)7-5-10/h4-8,12H,14H2,1-3H3,(H,15,16,17)
InChIKeyZPNCEPQAPCSLAC-UHFFFAOYSA-N
XLogP2.30
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 64625731
3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64626731
1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64627526
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-amine
CID 64619348
1-(4-methoxyphenyl)-2-pyrazin-2-ylsulfanylpropan-1-amine
CID 64627830
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-amine
CID 64620589
3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 39020131
methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60711654
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine
CID 64633110
(1R)-1-(4-methoxyphenyl)-2-methylbutan-1-amine
CID 171200898
1-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)sulfanylpropan-2-amine
CID 62267854
2-[1-amino-1-(4-methoxyphenyl)propan-2-yl]sulfanylacetamide
CID 114231462

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (CID 64625732) is 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is COc1ccc(C(N)C(C)Sc2n[nH]c(C)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The InChIKey is ZPNCEPQAPCSLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-8(19-13-15-9(2)16-17-13)12(14)10-4-6-11(18-3)7-5-10/h4-8,12H,14H2,1-3H3,(H,15,16,17).
What are the key properties of 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine has a molecular weight of 278.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 64625732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).