3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide

C14H18BrN5O2S — CID 86903266

IUPAC3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCC(C)n1c(CNC(=O)CCn2cc(Br)ccc2=O)n[nH]c1=S
InChIInChI=1S/C14H18BrN5O2S/c1-9(2)20-11(17-18-14(20)23)7-16-12(21)5-6-19-8-10(15)3-4-13(19)22/h3-4,8-9H,5-7H2,1-2H3,(H,16,21)(H,18,23)
InChIKeyVNBOELNWEGNVSX-UHFFFAOYSA-N
MW400.30 g/mol
LogP2.15
Rot. Bonds6

About 3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide

3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 86903266) has the molecular formula C14H18BrN5O2S and a molecular weight of 400.30 g/mol. Its IUPAC name is 3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID86903266
Molecular FormulaC14H18BrN5O2S
Molecular Weight400.30 g/mol
Exact Mass399.04
IUPAC Name3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCC(C)n1c(CNC(=O)CCn2cc(Br)ccc2=O)n[nH]c1=S
InChIInChI=1S/C14H18BrN5O2S/c1-9(2)20-11(17-18-14(20)23)7-16-12(21)5-6-19-8-10(15)3-4-13(19)22/h3-4,8-9H,5-7H2,1-2H3,(H,16,21)(H,18,23)
InChIKeyVNBOELNWEGNVSX-UHFFFAOYSA-N
XLogP2.15
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-(5-bromo-2-oxo-1-pyridinyl)propanamide
CID 82031748
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3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
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2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
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3-(5-bromo-2-oxo-1-pyridinyl)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]propanamide
CID 86945175
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-oxo-1-pyridinyl)propanamide
CID 78830186
2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
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3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 56535168
3-(5-bromo-2-oxo-1-pyridinyl)propanethioamide
CID 82151145
1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea
CID 91644312
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CID 98956064
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 99167409

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of 3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (CID 86903266) is 3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is CC(C)n1c(CNC(=O)CCn2cc(Br)ccc2=O)n[nH]c1=S.
What is the InChIKey of 3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is VNBOELNWEGNVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O2S/c1-9(2)20-11(17-18-14(20)23)7-16-12(21)5-6-19-8-10(15)3-4-13(19)22/h3-4,8-9H,5-7H2,1-2H3,(H,16,21)(H,18,23).
What are the key properties of 3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 400.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 86903266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).