2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C12H15N5O3S — CID 962884

IUPAC2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1
InChIInChI=1S/C12H15N5O3S/c1-19-8-2-4-9(5-3-8)20-6-11-15-16-12(17(11)14)21-7-10(13)18/h2-5H,6-7,14H2,1H3,(H2,13,18)
InChIKeyMZBNOBQJHGYJOQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.16
Rot. Bonds7

About 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 962884) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID962884
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1
InChIInChI=1S/C12H15N5O3S/c1-19-8-2-4-9(5-3-8)20-6-11-15-16-12(17(11)14)21-7-10(13)18/h2-5H,6-7,14H2,1H3,(H2,13,18)
InChIKeyMZBNOBQJHGYJOQ-UHFFFAOYSA-N
XLogP0.16
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 962884) is 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MZBNOBQJHGYJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-19-8-2-4-9(5-3-8)20-6-11-15-16-12(17(11)14)21-7-10(13)18/h2-5H,6-7,14H2,1H3,(H2,13,18).
What are the key properties of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 309.35 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 962884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).