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

C16H15BrN4OS2 — CID 56576336

IUPAC5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccc(-c3ccc(Br)cc3)s2)n[nH]c1=S
InChIInChI=1S/C16H15BrN4OS2/c1-2-21-14(19-20-16(21)23)9-18-15(22)13-8-7-12(24-13)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H,18,22)(H,20,23)
InChIKeyUKZZXKWNAPWLHI-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.38
Rot. Bonds5

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

5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 56576336) has the molecular formula C16H15BrN4OS2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
PubChem CID56576336
Molecular FormulaC16H15BrN4OS2
Molecular Weight423.36 g/mol
Exact Mass421.99
IUPAC Name5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccc(-c3ccc(Br)cc3)s2)n[nH]c1=S
InChIInChI=1S/C16H15BrN4OS2/c1-2-21-14(19-20-16(21)23)9-18-15(22)13-8-7-12(24-13)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H,18,22)(H,20,23)
InChIKeyUKZZXKWNAPWLHI-UHFFFAOYSA-N
XLogP4.38
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.38
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-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 56576360
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
5-(4-bromophenyl)-N-(2-hydroxypropyl)thiophene-2-carboxamide
CID 110889607
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
CID 56535930
5-(4-bromophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 38496186
N-(2-amino-2-methylpropyl)-5-(4-bromophenyl)thiophene-2-carboxamide;hydrochloride
CID 119627329
2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56578314
5-(4-bromophenyl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 38404678
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 56576269
4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 56578408
3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 56576170
5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
CID 24554183

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (CID 56576336) is 5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is CCn1c(CNC(=O)c2ccc(-c3ccc(Br)cc3)s2)n[nH]c1=S.
What is the InChIKey of 5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is UKZZXKWNAPWLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS2/c1-2-21-14(19-20-16(21)23)9-18-15(22)13-8-7-12(24-13)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H,18,22)(H,20,23).
What are the key properties of 5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 423.36 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 56576336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).