2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C17H23N5O2S — CID 2525116

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2N)cc1
InChIInChI=1S/C17H23N5O2S/c1-24-14-9-7-12(8-10-14)16-20-21-17(22(16)18)25-11-15(23)19-13-5-3-2-4-6-13/h7-10,13H,2-6,11,18H2,1H3,(H,19,23)
InChIKeyBUJOJMRCJCWZSA-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.21
Rot. Bonds6

About 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 2525116) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID2525116
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2N)cc1
InChIInChI=1S/C17H23N5O2S/c1-24-14-9-7-12(8-10-14)16-20-21-17(22(16)18)25-11-15(23)19-13-5-3-2-4-6-13/h7-10,13H,2-6,11,18H2,1H3,(H,19,23)
InChIKeyBUJOJMRCJCWZSA-UHFFFAOYSA-N
XLogP2.21
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 2525116) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is BUJOJMRCJCWZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-24-14-9-7-12(8-10-14)16-20-21-17(22(16)18)25-11-15(23)19-13-5-3-2-4-6-13/h7-10,13H,2-6,11,18H2,1H3,(H,19,23).
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 361.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 2525116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).