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

C15H22N4OS — CID 104604633

IUPACN-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine
SMILESCCCNC(CSc1ncnn1C)c1ccccc1OC
InChIInChI=1S/C15H22N4OS/c1-4-9-16-13(10-21-15-17-11-18-19(15)2)12-7-5-6-8-14(12)20-3/h5-8,11,13,16H,4,9-10H2,1-3H3
InChIKeyJEBGCBPMDZELPJ-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.66
Rot. Bonds8

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

N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine (PubChem CID 104604633) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine
PubChem CID104604633
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC NameN-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine
SMILESCCCNC(CSc1ncnn1C)c1ccccc1OC
InChIInChI=1S/C15H22N4OS/c1-4-9-16-13(10-21-15-17-11-18-19(15)2)12-7-5-6-8-14(12)20-3/h5-8,11,13,16H,4,9-10H2,1-3H3
InChIKeyJEBGCBPMDZELPJ-UHFFFAOYSA-N
XLogP2.66
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine with MolForge

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Related Compounds

1-(2-methoxyphenyl)-N-propylpropan-1-amine
CID 43279174
3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 114228939
1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604559
N-[1-(2-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)ethyl]propan-1-amine
CID 107763360
N-[1-(2-methoxyphenyl)-2-pentylsulfanylethyl]propan-1-amine
CID 107763020
N-[1-(2-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 82877328
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine
CID 64626233
1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604552
N-[1-(2-ethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 64633258
1-(4-ethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604579
N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997749
N-[2-(1-ethylimidazol-2-yl)-1-(2-methoxyphenyl)ethyl]propan-1-amine
CID 79751737

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine (CID 104604633) is N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine is CCCNC(CSc1ncnn1C)c1ccccc1OC.
What is the InChIKey of N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine?
The InChIKey is JEBGCBPMDZELPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-4-9-16-13(10-21-15-17-11-18-19(15)2)12-7-5-6-8-14(12)20-3/h5-8,11,13,16H,4,9-10H2,1-3H3.
What are the key properties of N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine?
N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine has a molecular weight of 306.44 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine is sourced from PubChem (CID 104604633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).