[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C13H18N4OS — CID 63313629

IUPAC[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cccc(OC)c1
InChIInChI=1S/C13H18N4OS/c1-3-17-12(8-14)15-16-13(17)19-9-10-5-4-6-11(7-10)18-2/h4-7H,3,8-9,14H2,1-2H3
InChIKeyCXBHLIUDXZNLTH-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.06
Rot. Bonds6

About [4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313629) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is [4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63313629
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cccc(OC)c1
InChIInChI=1S/C13H18N4OS/c1-3-17-12(8-14)15-16-13(17)19-9-10-5-4-6-11(7-10)18-2/h4-7H,3,8-9,14H2,1-2H3
InChIKeyCXBHLIUDXZNLTH-UHFFFAOYSA-N
XLogP2.06
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 65322970
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
3-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19634245
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 19731265
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazole
CID 19633387
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 17306230
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009
1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905267
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63313629) is [4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1cccc(OC)c1.
What is the InChIKey of [4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is CXBHLIUDXZNLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-17-12(8-14)15-16-13(17)19-9-10-5-4-6-11(7-10)18-2/h4-7H,3,8-9,14H2,1-2H3.
What are the key properties of [4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 278.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).