2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide

C14H24N6O2S — CID 3248211

IUPAC2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nnc(C2CCCCC2)n1N
InChIInChI=1S/C14H24N6O2S/c1-3-16-13(22)17-12(21)9(2)23-14-19-18-11(20(14)15)10-7-5-4-6-8-10/h9-10H,3-8,15H2,1-2H3,(H2,16,17,21,22)
InChIKeyJQGFYEHZLFKTNI-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.37
Rot. Bonds5

About 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide (PubChem CID 3248211) has the molecular formula C14H24N6O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
PubChem CID3248211
Molecular FormulaC14H24N6O2S
Molecular Weight340.45 g/mol
Exact Mass340.17
IUPAC Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nnc(C2CCCCC2)n1N
InChIInChI=1S/C14H24N6O2S/c1-3-16-13(22)17-12(21)9(2)23-14-19-18-11(20(14)15)10-7-5-4-6-8-10/h9-10H,3-8,15H2,1-2H3,(H2,16,17,21,22)
InChIKeyJQGFYEHZLFKTNI-UHFFFAOYSA-N
XLogP1.37
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide (CID 3248211) is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)Sc1nnc(C2CCCCC2)n1N.
What is the InChIKey of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The InChIKey is JQGFYEHZLFKTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2S/c1-3-16-13(22)17-12(21)9(2)23-14-19-18-11(20(14)15)10-7-5-4-6-8-10/h9-10H,3-8,15H2,1-2H3,(H2,16,17,21,22).
What are the key properties of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 340.45 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 3248211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).