1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C13H18N4OS — CID 64649533

IUPAC1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCOc1ccc(C)cc1C(N)CSc1nncn1C
InChIInChI=1S/C13H18N4OS/c1-9-4-5-12(18-3)10(6-9)11(14)7-19-13-16-15-8-17(13)2/h4-6,8,11H,7,14H2,1-3H3
InChIKeyOIDFKYOIRKDCQW-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.92
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 64649533) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID64649533
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCOc1ccc(C)cc1C(N)CSc1nncn1C
InChIInChI=1S/C13H18N4OS/c1-9-4-5-12(18-3)10(6-9)11(14)7-19-13-16-15-8-17(13)2/h4-6,8,11H,7,14H2,1-3H3
InChIKeyOIDFKYOIRKDCQW-UHFFFAOYSA-N
XLogP1.92
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64627842
1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648545
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64650203
1-(2-methoxy-5-methylphenyl)-2-(2-methylphenyl)sulfanylethanamine
CID 64649874
1-(3,4-dimethoxyphenyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64649527
2-(4-chlorophenyl)sulfanyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64622119
1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine
CID 64649606
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 64619425
N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2385810
5-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 64610267
(1R)-1-(2-methoxy-5-methylphenyl)butan-1-amine
CID 55278250
2-(2-methoxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64614931

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 64649533) is 1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is COc1ccc(C)cc1C(N)CSc1nncn1C.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is OIDFKYOIRKDCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-4-5-12(18-3)10(6-9)11(14)7-19-13-16-15-8-17(13)2/h4-6,8,11H,7,14H2,1-3H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 278.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 64649533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).