2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

C14H19N5O2S2 — CID 22830891

IUPAC2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1N)C(=O)NCC1CCCO1
InChIInChI=1S/C14H19N5O2S2/c1-9(13(20)16-8-10-4-2-6-21-10)23-14-18-17-12(19(14)15)11-5-3-7-22-11/h3,5,7,9-10H,2,4,6,8,15H2,1H3,(H,16,20)
InChIKeyOQPDXIFNOOVOBA-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.50
Rot. Bonds6

About 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 22830891) has the molecular formula C14H19N5O2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID22830891
Molecular FormulaC14H19N5O2S2
Molecular Weight353.47 g/mol
Exact Mass353.10
IUPAC Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1N)C(=O)NCC1CCCO1
InChIInChI=1S/C14H19N5O2S2/c1-9(13(20)16-8-10-4-2-6-21-10)23-14-18-17-12(19(14)15)11-5-3-7-22-11/h3,5,7,9-10H,2,4,6,8,15H2,1H3,(H,16,20)
InChIKeyOQPDXIFNOOVOBA-UHFFFAOYSA-N
XLogP1.50
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 22830891) is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is CC(Sc1nnc(-c2cccs2)n1N)C(=O)NCC1CCCO1.
What is the InChIKey of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is OQPDXIFNOOVOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S2/c1-9(13(20)16-8-10-4-2-6-21-10)23-14-18-17-12(19(14)15)11-5-3-7-22-11/h3,5,7,9-10H,2,4,6,8,15H2,1H3,(H,16,20).
What are the key properties of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 353.47 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 22830891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).