N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide

C13H17N5O2S2 — CID 51093810

IUPACN-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide
SMILESC=CCOC(C)C(=O)Nc1nc(C)c(-c2n[nH]c(=S)n2C)s1
InChIInChI=1S/C13H17N5O2S2/c1-5-6-20-8(3)11(19)15-12-14-7(2)9(22-12)10-16-17-13(21)18(10)4/h5,8H,1,6H2,2-4H3,(H,17,21)(H,14,15,19)
InChIKeyYYGQTTSPIMDGEM-UHFFFAOYSA-N
MW339.45 g/mol
LogP2.44
Rot. Bonds6

About N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide

N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide (PubChem CID 51093810) has the molecular formula C13H17N5O2S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide.

Molecular Properties

Compound NameN-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide
PubChem CID51093810
Molecular FormulaC13H17N5O2S2
Molecular Weight339.45 g/mol
Exact Mass339.08
IUPAC NameN-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide
SMILESC=CCOC(C)C(=O)Nc1nc(C)c(-c2n[nH]c(=S)n2C)s1
InChIInChI=1S/C13H17N5O2S2/c1-5-6-20-8(3)11(19)15-12-14-7(2)9(22-12)10-16-17-13(21)18(10)4/h5,8H,1,6H2,2-4H3,(H,17,21)(H,14,15,19)
InChIKeyYYGQTTSPIMDGEM-UHFFFAOYSA-N
XLogP2.44
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide?
The IUPAC name of N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide (CID 51093810) is N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide.
What is the SMILES notation for N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide?
The canonical SMILES for N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide is C=CCOC(C)C(=O)Nc1nc(C)c(-c2n[nH]c(=S)n2C)s1.
What is the InChIKey of N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide?
The InChIKey is YYGQTTSPIMDGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S2/c1-5-6-20-8(3)11(19)15-12-14-7(2)9(22-12)10-16-17-13(21)18(10)4/h5,8H,1,6H2,2-4H3,(H,17,21)(H,14,15,19).
What are the key properties of N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide?
N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide has a molecular weight of 339.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide is sourced from PubChem (CID 51093810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).