4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile

C14H8BrN5S — CID 114904973

IUPAC4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Br)cc1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C14H8BrN5S/c15-11-7-6-10(9-16)13(8-11)21-14-17-18-19-20(14)12-4-2-1-3-5-12/h1-8H
InChIKeyVGBVAAJYSHYZFM-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.45
Rot. Bonds3

About 4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile

4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile (PubChem CID 114904973) has the molecular formula C14H8BrN5S and a molecular weight of 358.22 g/mol. Its IUPAC name is 4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
PubChem CID114904973
Molecular FormulaC14H8BrN5S
Molecular Weight358.22 g/mol
Exact Mass356.97
IUPAC Name4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Br)cc1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C14H8BrN5S/c15-11-7-6-10(9-16)13(8-11)21-14-17-18-19-20(14)12-4-2-1-3-5-12/h1-8H
InChIKeyVGBVAAJYSHYZFM-UHFFFAOYSA-N
XLogP3.45
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 62301459
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
3-chloro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 594148
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114905050
3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 28972796
[3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 102818673
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
6-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-chloropyridine-3-carbonitrile
CID 133464853
1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 133464808
4-bromo-2-tritylsulfanylbenzonitrile
CID 146289364
1-phenyltetrazole-5-carbonitrile
CID 12718731
2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 112736146

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile?
The IUPAC name of 4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile (CID 114904973) is 4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile.
What is the SMILES notation for 4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile?
The canonical SMILES for 4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile is N#Cc1ccc(Br)cc1Sc1nnnn1-c1ccccc1.
What is the InChIKey of 4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile?
The InChIKey is VGBVAAJYSHYZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN5S/c15-11-7-6-10(9-16)13(8-11)21-14-17-18-19-20(14)12-4-2-1-3-5-12/h1-8H.
What are the key properties of 4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile?
4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile has a molecular weight of 358.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile is sourced from PubChem (CID 114904973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).