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

C17H16BrN5O2S — CID 56576360

IUPAC2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
SMILESCCn1c(CNC(=O)c2cccnc2Oc2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C17H16BrN5O2S/c1-2-23-14(21-22-17(23)26)10-20-15(24)13-4-3-9-19-16(13)25-12-7-5-11(18)6-8-12/h3-9H,2,10H2,1H3,(H,20,24)(H,22,26)
InChIKeyHFZHPLMVQLBGRE-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.84
Rot. Bonds6

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

2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide (PubChem CID 56576360) has the molecular formula C17H16BrN5O2S and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
PubChem CID56576360
Molecular FormulaC17H16BrN5O2S
Molecular Weight434.32 g/mol
Exact Mass433.02
IUPAC Name2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
SMILESCCn1c(CNC(=O)c2cccnc2Oc2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C17H16BrN5O2S/c1-2-23-14(21-22-17(23)26)10-20-15(24)13-4-3-9-19-16(13)25-12-7-5-11(18)6-8-12/h3-9H,2,10H2,1H3,(H,20,24)(H,22,26)
InChIKeyHFZHPLMVQLBGRE-UHFFFAOYSA-N
XLogP3.84
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.84
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

2-(4-bromophenoxy)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 55687355
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
N-(2-amino-2-methylpropyl)-2-(4-bromophenoxy)pyridine-3-carboxamide
CID 119627181
5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
CID 56576336
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
CID 56535930
2-(4-bromophenoxy)-N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]pyridine-3-carboxamide
CID 100676572
2-(4-bromophenoxy)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 39283941
2-(4-bromophenoxy)-N-[(4-methylmorpholin-2-yl)methyl]pyridine-3-carboxamide
CID 51133314
2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide
CID 52588094
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide
CID 99804477
4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 56578408
2-(4-bromophenoxy)-N-(2-pyrrolidin-3-ylethyl)pyridine-3-carboxamide;dihydrochloride
CID 119534807

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide (CID 56576360) is 2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide is CCn1c(CNC(=O)c2cccnc2Oc2ccc(Br)cc2)n[nH]c1=S.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide?
The InChIKey is HFZHPLMVQLBGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2S/c1-2-23-14(21-22-17(23)26)10-20-15(24)13-4-3-9-19-16(13)25-12-7-5-11(18)6-8-12/h3-9H,2,10H2,1H3,(H,20,24)(H,22,26).
What are the key properties of 2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide?
2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide has a molecular weight of 434.32 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 56576360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).