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

C12H14N4OS2 — CID 852642

IUPACN-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESC=CCn1c(CCNC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C12H14N4OS2/c1-2-7-16-10(14-15-12(16)18)5-6-13-11(17)9-4-3-8-19-9/h2-4,8H,1,5-7H2,(H,13,17)(H,15,18)
InChIKeyPLWDEYCVQFVEPX-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.16
Rot. Bonds6

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

N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (PubChem CID 852642) has the molecular formula C12H14N4OS2 and a molecular weight of 294.41 g/mol. Its IUPAC name is N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
PubChem CID852642
Molecular FormulaC12H14N4OS2
Molecular Weight294.41 g/mol
Exact Mass294.06
IUPAC NameN-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESC=CCn1c(CCNC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C12H14N4OS2/c1-2-7-16-10(14-15-12(16)18)5-6-13-11(17)9-4-3-8-19-9/h2-4,8H,1,5-7H2,(H,13,17)(H,15,18)
InChIKeyPLWDEYCVQFVEPX-UHFFFAOYSA-N
XLogP2.16
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.16
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-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (CID 852642) is N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is C=CCn1c(CCNC(=O)c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is PLWDEYCVQFVEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-2-7-16-10(14-15-12(16)18)5-6-13-11(17)9-4-3-8-19-9/h2-4,8H,1,5-7H2,(H,13,17)(H,15,18).
What are the key properties of N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
N-[2-(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 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 852642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).