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

C7H13N5OS — CID 43213017

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
SMILESCC(Sc1n[nH]c(N)n1)C(=O)N(C)C
InChIInChI=1S/C7H13N5OS/c1-4(5(13)12(2)3)14-7-9-6(8)10-11-7/h4H,1-3H3,(H3,8,9,10,11)
InChIKeyGIPLKALKIUBVRB-UHFFFAOYSA-N
MW215.28 g/mol
LogP-0.04
Rot. Bonds3

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide (PubChem CID 43213017) has the molecular formula C7H13N5OS and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
PubChem CID43213017
Molecular FormulaC7H13N5OS
Molecular Weight215.28 g/mol
Exact Mass215.08
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
SMILESCC(Sc1n[nH]c(N)n1)C(=O)N(C)C
InChIInChI=1S/C7H13N5OS/c1-4(5(13)12(2)3)14-7-9-6(8)10-11-7/h4H,1-3H3,(H3,8,9,10,11)
InChIKeyGIPLKALKIUBVRB-UHFFFAOYSA-N
XLogP-0.04
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide (CID 43213017) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide is CC(Sc1n[nH]c(N)n1)C(=O)N(C)C.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
The InChIKey is GIPLKALKIUBVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5OS/c1-4(5(13)12(2)3)14-7-9-6(8)10-11-7/h4H,1-3H3,(H3,8,9,10,11).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide has a molecular weight of 215.28 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 43213017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).