2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile

C9H6ClN5 — CID 1169426

IUPAC2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile
SMILESN#CCn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C9H6ClN5/c10-8-3-1-7(2-4-8)9-12-14-15(13-9)6-5-11/h1-4H,6H2
InChIKeyVRAWOTRECTVQKG-UHFFFAOYSA-N
MW219.64 g/mol
LogP1.52
Rot. Bonds2

About 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile

2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile (PubChem CID 1169426) has the molecular formula C9H6ClN5 and a molecular weight of 219.64 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile
PubChem CID1169426
Molecular FormulaC9H6ClN5
Molecular Weight219.64 g/mol
Exact Mass219.03
IUPAC Name2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile
SMILESN#CCn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C9H6ClN5/c10-8-3-1-7(2-4-8)9-12-14-15(13-9)6-5-11/h1-4H,6H2
InChIKeyVRAWOTRECTVQKG-UHFFFAOYSA-N
XLogP1.52
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.64
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile (CID 1169426) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile is N#CCn1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile?
The InChIKey is VRAWOTRECTVQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5/c10-8-3-1-7(2-4-8)9-12-14-15(13-9)6-5-11/h1-4H,6H2.
What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile?
2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile has a molecular weight of 219.64 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetonitrile is sourced from PubChem (CID 1169426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).