5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile

C36H25BrN12O2S4 — CID 158211105

IUPAC5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
SMILESBrCc1cccc(-c2nn[nH]n2)c1.N#Cc1c(-c2ccsc2)cc(=O)[nH]c1S.N#Cc1c(-c2ccsc2)cc(=O)[nH]c1SCc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C18H12N6OS2.C10H6N2OS2.C8H7BrN4/c19-8-15-14(13-4-5-26-10-13)7-16(25)20-18(15)27-9-11-2-1-3-12(6-11)17-21-23-24-22-17;11-4-8-7(6-1-2-15-5-6)3-9(13)12-10(8)14;9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h1-7,10H,9H2,(H,20,25)(H,21,22,23,24);1-3,5H,(H2,12,13,14);1-4H,5H2,(H,10,11,12,13)
InChIKeyGCBYJVJXHONLRG-UHFFFAOYSA-N
MW865.85 g/mol
LogP7.47
Rot. Bonds8

About 5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile

5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile (PubChem CID 158211105) has the molecular formula C36H25BrN12O2S4 and a molecular weight of 865.85 g/mol. Its IUPAC name is 5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
PubChem CID158211105
Molecular FormulaC36H25BrN12O2S4
Molecular Weight865.85 g/mol
Exact Mass864.03
IUPAC Name5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
SMILESBrCc1cccc(-c2nn[nH]n2)c1.N#Cc1c(-c2ccsc2)cc(=O)[nH]c1S.N#Cc1c(-c2ccsc2)cc(=O)[nH]c1SCc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C18H12N6OS2.C10H6N2OS2.C8H7BrN4/c19-8-15-14(13-4-5-26-10-13)7-16(25)20-18(15)27-9-11-2-1-3-12(6-11)17-21-23-24-22-17;11-4-8-7(6-1-2-15-5-6)3-9(13)12-10(8)14;9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h1-7,10H,9H2,(H,20,25)(H,21,22,23,24);1-3,5H,(H2,12,13,14);1-4H,5H2,(H,10,11,12,13)
InChIKeyGCBYJVJXHONLRG-UHFFFAOYSA-N
XLogP7.47
TPSA222.22 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.85
LogP ≤ 57.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile (CID 158211105) is 5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile is BrCc1cccc(-c2nn[nH]n2)c1.N#Cc1c(-c2ccsc2)cc(=O)[nH]c1S.N#Cc1c(-c2ccsc2)cc(=O)[nH]c1SCc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile?
The InChIKey is GCBYJVJXHONLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6OS2.C10H6N2OS2.C8H7BrN4/c19-8-15-14(13-4-5-26-10-13)7-16(25)20-18(15)27-9-11-2-1-3-12(6-11)17-21-23-24-22-17;11-4-8-7(6-1-2-15-5-6)3-9(13)12-10(8)14;9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h1-7,10H,9H2,(H,20,25)(H,21,22,23,24);1-3,5H,(H2,12,13,14);1-4H,5H2,(H,10,11,12,13).
What are the key properties of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile?
5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile has a molecular weight of 865.85 g/mol, XLogP of 7.47, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 158211105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).