5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide

C13H17BrN4O2S — CID 99812664

IUPAC5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide
SMILESCc1cc(Br)oc1C(=O)NCCn1c(C(C)C)n[nH]c1=S
InChIInChI=1S/C13H17BrN4O2S/c1-7(2)11-16-17-13(21)18(11)5-4-15-12(19)10-8(3)6-9(14)20-10/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,21)
InChIKeyMHZAOTVOHUWIES-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.16
Rot. Bonds5

About 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide

5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide (PubChem CID 99812664) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide
PubChem CID99812664
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC Name5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide
SMILESCc1cc(Br)oc1C(=O)NCCn1c(C(C)C)n[nH]c1=S
InChIInChI=1S/C13H17BrN4O2S/c1-7(2)11-16-17-13(21)18(11)5-4-15-12(19)10-8(3)6-9(14)20-10/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,21)
InChIKeyMHZAOTVOHUWIES-UHFFFAOYSA-N
XLogP3.16
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide (CID 99812664) is 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide is Cc1cc(Br)oc1C(=O)NCCn1c(C(C)C)n[nH]c1=S.
What is the InChIKey of 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide?
The InChIKey is MHZAOTVOHUWIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-7(2)11-16-17-13(21)18(11)5-4-15-12(19)10-8(3)6-9(14)20-10/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,21).
What are the key properties of 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide?
5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide has a molecular weight of 373.28 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 99812664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).