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

C13H18N4OS — CID 64622182

IUPACN-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCCNC(CSc1ncn[nH]1)c1ccc(OC)cc1
InChIInChI=1S/C13H18N4OS/c1-3-14-12(8-19-13-15-9-16-17-13)10-4-6-11(18-2)7-5-10/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16,17)
InChIKeyOAMNTEYPSULJAG-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.26
Rot. Bonds7

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

N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (PubChem CID 64622182) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
PubChem CID64622182
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCCNC(CSc1ncn[nH]1)c1ccc(OC)cc1
InChIInChI=1S/C13H18N4OS/c1-3-14-12(8-19-13-15-9-16-17-13)10-4-6-11(18-2)7-5-10/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16,17)
InChIKeyOAMNTEYPSULJAG-UHFFFAOYSA-N
XLogP2.26
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64619474
N-methyl-1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64619656
1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64621017
3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64633951
N-ethyl-1-(4-methoxyphenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 64626083
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 64634610
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
CID 133255364
3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanylbutan-1-ol
CID 66138225
N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64620244
1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64620813
2-cyclopentylsulfanyl-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 64628145
2-benzylsulfanyl-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 64621974

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The IUPAC name of N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (CID 64622182) is N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.
What is the SMILES notation for N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The canonical SMILES for N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is CCNC(CSc1ncn[nH]1)c1ccc(OC)cc1.
What is the InChIKey of N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The InChIKey is OAMNTEYPSULJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-14-12(8-19-13-15-9-16-17-13)10-4-6-11(18-2)7-5-10/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16,17).
What are the key properties of N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine has a molecular weight of 278.38 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is sourced from PubChem (CID 64622182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).