N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C12H15BrN4OS2 — CID 47058899

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H15BrN4OS2/c1-2-3-10-15-16-12(19)17(10)6-11(18)14-5-9-4-8(13)7-20-9/h4,7H,2-3,5-6H2,1H3,(H,14,18)(H,16,19)
InChIKeyPGCUVTRIWJAPGW-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.03
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 47058899) has the molecular formula C12H15BrN4OS2 and a molecular weight of 375.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID47058899
Molecular FormulaC12H15BrN4OS2
Molecular Weight375.32 g/mol
Exact Mass373.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H15BrN4OS2/c1-2-3-10-15-16-12(19)17(10)6-11(18)14-5-9-4-8(13)7-20-9/h4,7H,2-3,5-6H2,1H3,(H,14,18)(H,16,19)
InChIKeyPGCUVTRIWJAPGW-UHFFFAOYSA-N
XLogP3.03
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
N-[(4-bromothiophen-2-yl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55866474
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 46480422
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 24648463
N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 99634040
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18130035
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 55661073
N-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]ethyl]furan-2-carboxamide
CID 30712190
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18117954
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylacetamide
CID 47250162

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 47058899) is N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is PGCUVTRIWJAPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS2/c1-2-3-10-15-16-12(19)17(10)6-11(18)14-5-9-4-8(13)7-20-9/h4,7H,2-3,5-6H2,1H3,(H,14,18)(H,16,19).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 375.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 47058899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).