3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine

C22H22N4OS — CID 7169891

IUPAC3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(CCSc2nnc(Cc3cccc4ccccc34)n2N)cc1
InChIInChI=1S/C22H22N4OS/c1-27-19-11-9-16(10-12-19)13-14-28-22-25-24-21(26(22)23)15-18-7-4-6-17-5-2-3-8-20(17)18/h2-12H,13-15,23H2,1H3
InChIKeyIGSUSNMMUSOZHK-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.08
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine

3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (PubChem CID 7169891) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
PubChem CID7169891
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(CCSc2nnc(Cc3cccc4ccccc34)n2N)cc1
InChIInChI=1S/C22H22N4OS/c1-27-19-11-9-16(10-12-19)13-14-28-22-25-24-21(26(22)23)15-18-7-4-6-17-5-2-3-8-20(17)18/h2-12H,13-15,23H2,1H3
InChIKeyIGSUSNMMUSOZHK-UHFFFAOYSA-N
XLogP4.08
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7240664
3-[(4-fluorophenyl)methylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7240691
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169909
3-[(4-methoxyphenyl)methyl]-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7413279
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2662526
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 4823916
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 2524080
3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 46583445
3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30862356
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169817
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459885
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459890

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (CID 7169891) is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine is COc1ccc(CCSc2nnc(Cc3cccc4ccccc34)n2N)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is IGSUSNMMUSOZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-27-19-11-9-16(10-12-19)13-14-28-22-25-24-21(26(22)23)15-18-7-4-6-17-5-2-3-8-20(17)18/h2-12H,13-15,23H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 390.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7169891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).