2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

C11H14N4OS — CID 55017982

IUPAC2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCOc1cccc(C(CN)Sc2ncn[nH]2)c1
InChIInChI=1S/C11H14N4OS/c1-16-9-4-2-3-8(5-9)10(6-12)17-11-13-7-14-15-11/h2-5,7,10H,6,12H2,1H3,(H,13,14,15)
InChIKeyZTYJWFWKDNIKLU-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.61
Rot. Bonds5

About 2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (PubChem CID 55017982) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
PubChem CID55017982
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCOc1cccc(C(CN)Sc2ncn[nH]2)c1
InChIInChI=1S/C11H14N4OS/c1-16-9-4-2-3-8(5-9)10(6-12)17-11-13-7-14-15-11/h2-5,7,10H,6,12H2,1H3,(H,13,14,15)
InChIKeyZTYJWFWKDNIKLU-UHFFFAOYSA-N
XLogP1.61
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 55018268
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CID 62804598
3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882150
2-benzylsulfanyl-2-(3-methoxyphenyl)ethanamine
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2-(4-fluorophenyl)-2-(3-methoxyphenyl)sulfanylethanamine
CID 55015465
2-(3-methoxyphenyl)sulfanyl-2-(4-methylphenyl)ethanamine
CID 55016420
1-(3-methoxyphenyl)ethane-1,2-diamine;dihydrochloride
CID 138109115
3-fluoro-2-(3-methoxyphenyl)propan-1-amine
CID 83817226
(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
CID 9450069
2-(3-methoxyphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106494105
1-(3-methoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 62066957

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The IUPAC name of 2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (CID 55017982) is 2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The canonical SMILES for 2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is COc1cccc(C(CN)Sc2ncn[nH]2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The InChIKey is ZTYJWFWKDNIKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-16-9-4-2-3-8(5-9)10(6-12)17-11-13-7-14-15-11/h2-5,7,10H,6,12H2,1H3,(H,13,14,15).
What are the key properties of 2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine has a molecular weight of 250.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is sourced from PubChem (CID 55017982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).