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

C16H20ClN5OS — CID 2077608

IUPAC2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESNn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5OS/c17-12-8-6-11(7-9-12)15-20-21-16(22(15)18)24-10-14(23)19-13-4-2-1-3-5-13/h6-9,13H,1-5,10,18H2,(H,19,23)
InChIKeyVTDZOFBFRBBIOM-UHFFFAOYSA-N
MW365.89 g/mol
LogP2.85
Rot. Bonds5

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

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 2077608) has the molecular formula C16H20ClN5OS and a molecular weight of 365.89 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID2077608
Molecular FormulaC16H20ClN5OS
Molecular Weight365.89 g/mol
Exact Mass365.11
IUPAC Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESNn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5OS/c17-12-8-6-11(7-9-12)15-20-21-16(22(15)18)24-10-14(23)19-13-4-2-1-3-5-13/h6-9,13H,1-5,10,18H2,(H,19,23)
InChIKeyVTDZOFBFRBBIOM-UHFFFAOYSA-N
XLogP2.85
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 2077608) is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is VTDZOFBFRBBIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5OS/c17-12-8-6-11(7-9-12)15-20-21-16(22(15)18)24-10-14(23)19-13-4-2-1-3-5-13/h6-9,13H,1-5,10,18H2,(H,19,23).
What are the key properties of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 365.89 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 2077608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).