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

C11H19N5OS — CID 43213339

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide
SMILESNc1nc(SCCC(=O)NC2CCCCC2)n[nH]1
InChIInChI=1S/C11H19N5OS/c12-10-14-11(16-15-10)18-7-6-9(17)13-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,17)(H3,12,14,15,16)
InChIKeyWEPMETKHYNWKIQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.32
Rot. Bonds5

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

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide (PubChem CID 43213339) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide
PubChem CID43213339
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide
SMILESNc1nc(SCCC(=O)NC2CCCCC2)n[nH]1
InChIInChI=1S/C11H19N5OS/c12-10-14-11(16-15-10)18-7-6-9(17)13-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,17)(H3,12,14,15,16)
InChIKeyWEPMETKHYNWKIQ-UHFFFAOYSA-N
XLogP1.32
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide (CID 43213339) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide is Nc1nc(SCCC(=O)NC2CCCCC2)n[nH]1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide?
The InChIKey is WEPMETKHYNWKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c12-10-14-11(16-15-10)18-7-6-9(17)13-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,17)(H3,12,14,15,16).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide has a molecular weight of 269.37 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide is sourced from PubChem (CID 43213339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).