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

C11H12N4OS2 — CID 852648

IUPACN-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C11H12N4OS2/c1-2-5-15-9(13-14-11(15)17)7-12-10(16)8-4-3-6-18-8/h2-4,6H,1,5,7H2,(H,12,16)(H,14,17)
InChIKeyBMUMTHYRKJJLOW-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.12
Rot. Bonds5

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

N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 852648) has the molecular formula C11H12N4OS2 and a molecular weight of 280.38 g/mol. Its IUPAC name is N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
PubChem CID852648
Molecular FormulaC11H12N4OS2
Molecular Weight280.38 g/mol
Exact Mass280.05
IUPAC NameN-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C11H12N4OS2/c1-2-5-15-9(13-14-11(15)17)7-12-10(16)8-4-3-6-18-8/h2-4,6H,1,5,7H2,(H,12,16)(H,14,17)
InChIKeyBMUMTHYRKJJLOW-UHFFFAOYSA-N
XLogP2.12
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.12
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-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (CID 852648) is N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is C=CCn1c(CNC(=O)c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is BMUMTHYRKJJLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS2/c1-2-5-15-9(13-14-11(15)17)7-12-10(16)8-4-3-6-18-8/h2-4,6H,1,5,7H2,(H,12,16)(H,14,17).
What are the key properties of N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 280.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 852648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).