N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

C12H14N4OS2 — CID 11842306

IUPACN-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESC=CCn1c(C(C)NC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C12H14N4OS2/c1-3-6-16-10(14-15-12(16)18)8(2)13-11(17)9-5-4-7-19-9/h3-5,7-8H,1,6H2,2H3,(H,13,17)(H,15,18)
InChIKeyNSEYUDBAPWGUMK-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.68
Rot. Bonds5

About N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (PubChem CID 11842306) has the molecular formula C12H14N4OS2 and a molecular weight of 294.41 g/mol. Its IUPAC name is N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
PubChem CID11842306
Molecular FormulaC12H14N4OS2
Molecular Weight294.41 g/mol
Exact Mass294.06
IUPAC NameN-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESC=CCn1c(C(C)NC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C12H14N4OS2/c1-3-6-16-10(14-15-12(16)18)8(2)13-11(17)9-5-4-7-19-9/h3-5,7-8H,1,6H2,2H3,(H,13,17)(H,15,18)
InChIKeyNSEYUDBAPWGUMK-UHFFFAOYSA-N
XLogP2.68
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (CID 11842306) is N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is C=CCn1c(C(C)NC(=O)c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is NSEYUDBAPWGUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-3-6-16-10(14-15-12(16)18)8(2)13-11(17)9-5-4-7-19-9/h3-5,7-8H,1,6H2,2H3,(H,13,17)(H,15,18).
What are the key properties of N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 294.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 11842306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).