2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide

C13H21N5O2S — CID 61106580

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide
SMILESNc1ncn(CC(=O)N(CC2CCCO2)C2CCSC2)n1
InChIInChI=1S/C13H21N5O2S/c14-13-15-9-17(16-13)7-12(19)18(10-3-5-21-8-10)6-11-2-1-4-20-11/h9-11H,1-8H2,(H2,14,16)
InChIKeyRWVQSVWYGGPWBA-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.37
Rot. Bonds5

About 2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide (PubChem CID 61106580) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide
PubChem CID61106580
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide
SMILESNc1ncn(CC(=O)N(CC2CCCO2)C2CCSC2)n1
InChIInChI=1S/C13H21N5O2S/c14-13-15-9-17(16-13)7-12(19)18(10-3-5-21-8-10)6-11-2-1-4-20-11/h9-11H,1-8H2,(H2,14,16)
InChIKeyRWVQSVWYGGPWBA-UHFFFAOYSA-N
XLogP0.37
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)-N-(thiolan-3-yl)acetamide
CID 61106237
2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 61430277
2-(3-amino-1,2,4-triazol-1-yl)-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
CID 61434072
N-(oxolan-2-ylmethyl)-2-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 72043788
N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide
CID 80369551
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 95979154
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 95979156
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 129446658
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 129446659

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide (CID 61106580) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide is Nc1ncn(CC(=O)N(CC2CCCO2)C2CCSC2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide?
The InChIKey is RWVQSVWYGGPWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c14-13-15-9-17(16-13)7-12(19)18(10-3-5-21-8-10)6-11-2-1-4-20-11/h9-11H,1-8H2,(H2,14,16).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide has a molecular weight of 311.41 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide is sourced from PubChem (CID 61106580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).