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

C17H19N5O2S — CID 30862356

IUPAC3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOc1cccc(OCc2nnc(SCCc3ccncc3)n2N)c1
InChIInChI=1S/C17H19N5O2S/c1-23-14-3-2-4-15(11-14)24-12-16-20-21-17(22(16)18)25-10-7-13-5-8-19-9-6-13/h2-6,8-9,11H,7,10,12,18H2,1H3
InChIKeyOMWCVFBVMZSRPI-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.31
Rot. Bonds8

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

3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 30862356) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID30862356
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOc1cccc(OCc2nnc(SCCc3ccncc3)n2N)c1
InChIInChI=1S/C17H19N5O2S/c1-23-14-3-2-4-15(11-14)24-12-16-20-21-17(22(16)18)25-10-7-13-5-8-19-9-6-13/h2-6,8-9,11H,7,10,12,18H2,1H3
InChIKeyOMWCVFBVMZSRPI-UHFFFAOYSA-N
XLogP2.31
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 46583445
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-[(3-methoxyphenyl)methyl]acetamide
CID 16560966
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-benzyl-N-propan-2-ylacetamide
CID 32877969
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 46583488
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-phenylbenzamide
CID 24578015
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 24578014
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169891
3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 35609387
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 46819145

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine (CID 30862356) is 3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine is COc1cccc(OCc2nnc(SCCc3ccncc3)n2N)c1.
What is the InChIKey of 3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is OMWCVFBVMZSRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-23-14-3-2-4-15(11-14)24-12-16-20-21-17(22(16)18)25-10-7-13-5-8-19-9-6-13/h2-6,8-9,11H,7,10,12,18H2,1H3.
What are the key properties of 3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine?
3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 357.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 30862356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).