[2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone

C22H16ClN5O — CID 2729156

IUPAC[2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1NC=Cc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN5O/c23-17-10-12-18(13-11-17)28-21(25-26-27-28)14-15-24-20-9-5-4-8-19(20)22(29)16-6-2-1-3-7-16/h1-15,24H
InChIKeyDMAHLQQLFTVHDH-UHFFFAOYSA-N
MW401.86 g/mol
LogP4.63
Rot. Bonds6

About [2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone

[2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone (PubChem CID 2729156) has the molecular formula C22H16ClN5O and a molecular weight of 401.86 g/mol. Its IUPAC name is [2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone
PubChem CID2729156
Molecular FormulaC22H16ClN5O
Molecular Weight401.86 g/mol
Exact Mass401.10
IUPAC Name[2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1NC=Cc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN5O/c23-17-10-12-18(13-11-17)28-21(25-26-27-28)14-15-24-20-9-5-4-8-19(20)22(29)16-6-2-1-3-7-16/h1-15,24H
InChIKeyDMAHLQQLFTVHDH-UHFFFAOYSA-N
XLogP4.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze [2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone 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-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone?
The IUPAC name of [2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone (CID 2729156) is [2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone?
The canonical SMILES for [2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1NC=Cc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of [2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone?
The InChIKey is DMAHLQQLFTVHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O/c23-17-10-12-18(13-11-17)28-21(25-26-27-28)14-15-24-20-9-5-4-8-19(20)22(29)16-6-2-1-3-7-16/h1-15,24H.
What are the key properties of [2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone?
[2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone has a molecular weight of 401.86 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone is sourced from PubChem (CID 2729156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).