3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine

C19H22N4O2S — CID 46583445

IUPAC3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOc1cccc(OCc2nnc(SCCCc3ccccc3)n2N)c1
InChIInChI=1S/C19H22N4O2S/c1-24-16-10-5-11-17(13-16)25-14-18-21-22-19(23(18)20)26-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13H,6,9,12,14,20H2,1H3
InChIKeyZFBWRPXXZZOOAX-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.30
Rot. Bonds9

About 3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine

3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 46583445) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID46583445
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOc1cccc(OCc2nnc(SCCCc3ccccc3)n2N)c1
InChIInChI=1S/C19H22N4O2S/c1-24-16-10-5-11-17(13-16)25-14-18-21-22-19(23(18)20)26-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13H,6,9,12,14,20H2,1H3
InChIKeyZFBWRPXXZZOOAX-UHFFFAOYSA-N
XLogP3.30
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30862356
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24670947
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 32877969
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 16560966
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 46583488
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578015
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8595759
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 55422700
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 24578014
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 55380018
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169891
3-(2-aminoethylsulfanyl)-5-(2-phenylethyl)-1,2,4-triazol-4-amine
CID 28916016

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine (CID 46583445) is 3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine is COc1cccc(OCc2nnc(SCCCc3ccccc3)n2N)c1.
What is the InChIKey of 3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is ZFBWRPXXZZOOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-24-16-10-5-11-17(13-16)25-14-18-21-22-19(23(18)20)26-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13H,6,9,12,14,20H2,1H3.
What are the key properties of 3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine?
3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 370.48 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 46583445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).