2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide

C10H16N4OS — CID 61467826

IUPAC2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C10H16N4OS/c1-6(9(15)13(2)3)14-8(7-4-5-7)11-12-10(14)16/h6-7H,4-5H2,1-3H3,(H,12,16)
InChIKeyMVRWQKYPWRNULG-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.47
Rot. Bonds3

About 2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide

2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide (PubChem CID 61467826) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide
PubChem CID61467826
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C10H16N4OS/c1-6(9(15)13(2)3)14-8(7-4-5-7)11-12-10(14)16/h6-7H,4-5H2,1-3H3,(H,12,16)
InChIKeyMVRWQKYPWRNULG-UHFFFAOYSA-N
XLogP1.47
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide?
The IUPAC name of 2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide (CID 61467826) is 2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide.
What is the SMILES notation for 2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide?
The canonical SMILES for 2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide is CC(C(=O)N(C)C)n1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide?
The InChIKey is MVRWQKYPWRNULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-6(9(15)13(2)3)14-8(7-4-5-7)11-12-10(14)16/h6-7H,4-5H2,1-3H3,(H,12,16).
What are the key properties of 2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide?
2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide has a molecular weight of 240.33 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide is sourced from PubChem (CID 61467826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).