2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide

C17H17N5O2S — CID 2343308

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C17H17N5O2S/c18-16-20-17(22-21-16)25-11-15(23)19-13-6-8-14(9-7-13)24-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,23)(H3,18,20,21,22)
InChIKeyVFYUIQRWYIRJRQ-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.70
Rot. Bonds7

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 2343308) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
PubChem CID2343308
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C17H17N5O2S/c18-16-20-17(22-21-16)25-11-15(23)19-13-6-8-14(9-7-13)24-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,23)(H3,18,20,21,22)
InChIKeyVFYUIQRWYIRJRQ-UHFFFAOYSA-N
XLogP2.70
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide (CID 2343308) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide is Nc1nc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is VFYUIQRWYIRJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c18-16-20-17(22-21-16)25-11-15(23)19-13-6-8-14(9-7-13)24-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,23)(H3,18,20,21,22).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 355.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 2343308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).