N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide

C16H17N5O2S — CID 56803252

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCCn1c(CCNC(=O)c2cc(=O)[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C16H17N5O2S/c1-2-21-13(19-20-16(21)24)7-8-17-15(23)11-9-14(22)18-12-6-4-3-5-10(11)12/h3-6,9H,2,7-8H2,1H3,(H,17,23)(H,18,22)(H,20,24)
InChIKeyWJGVWLQIEOSSJE-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.77
Rot. Bonds5

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 56803252) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID56803252
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCCn1c(CCNC(=O)c2cc(=O)[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C16H17N5O2S/c1-2-21-13(19-20-16(21)24)7-8-17-15(23)11-9-14(22)18-12-6-4-3-5-10(11)12/h3-6,9H,2,7-8H2,1H3,(H,17,23)(H,18,22)(H,20,24)
InChIKeyWJGVWLQIEOSSJE-UHFFFAOYSA-N
XLogP1.77
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide (CID 56803252) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide is CCn1c(CCNC(=O)c2cc(=O)[nH]c3ccccc23)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is WJGVWLQIEOSSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-2-21-13(19-20-16(21)24)7-8-17-15(23)11-9-14(22)18-12-6-4-3-5-10(11)12/h3-6,9H,2,7-8H2,1H3,(H,17,23)(H,18,22)(H,20,24).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 56803252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).