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

C9H6BrN5S — CID 107279701

IUPAC2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
SMILESCn1nnnc1Sc1ccc(C#N)c(Br)c1
InChIInChI=1S/C9H6BrN5S/c1-15-9(12-13-14-15)16-7-3-2-6(5-11)8(10)4-7/h2-4H,1H3
InChIKeyBTKKTMNQIHDMRQ-UHFFFAOYSA-N
MW296.15 g/mol
LogP2.00
Rot. Bonds2

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

2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile (PubChem CID 107279701) has the molecular formula C9H6BrN5S and a molecular weight of 296.15 g/mol. Its IUPAC name is 2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
PubChem CID107279701
Molecular FormulaC9H6BrN5S
Molecular Weight296.15 g/mol
Exact Mass294.95
IUPAC Name2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
SMILESCn1nnnc1Sc1ccc(C#N)c(Br)c1
InChIInChI=1S/C9H6BrN5S/c1-15-9(12-13-14-15)16-7-3-2-6(5-11)8(10)4-7/h2-4H,1H3
InChIKeyBTKKTMNQIHDMRQ-UHFFFAOYSA-N
XLogP2.00
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
The IUPAC name of 2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile (CID 107279701) is 2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile is Cn1nnnc1Sc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
The InChIKey is BTKKTMNQIHDMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN5S/c1-15-9(12-13-14-15)16-7-3-2-6(5-11)8(10)4-7/h2-4H,1H3.
What are the key properties of 2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile has a molecular weight of 296.15 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile is sourced from PubChem (CID 107279701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).