3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H10Cl2N6 — CID 169344292

IUPAC3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(-c2ccc(Cl)c(Cl)c2)c1)c1nn[nH]n1
InChIInChI=1S/C16H10Cl2N6/c17-14-5-4-11(7-15(14)18)10-2-1-3-13(6-10)20-9-12(8-19)16-21-23-24-22-16/h1-7,9,20H,(H,21,22,23,24)
InChIKeyDOCLHZUDSZECPN-UHFFFAOYSA-N
MW357.20 g/mol
LogP4.15
Rot. Bonds4

About 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344292) has the molecular formula C16H10Cl2N6 and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344292
Molecular FormulaC16H10Cl2N6
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Name3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(-c2ccc(Cl)c(Cl)c2)c1)c1nn[nH]n1
InChIInChI=1S/C16H10Cl2N6/c17-14-5-4-11(7-15(14)18)10-2-1-3-13(6-10)20-9-12(8-19)16-21-23-24-22-16/h1-7,9,20H,(H,21,22,23,24)
InChIKeyDOCLHZUDSZECPN-UHFFFAOYSA-N
XLogP4.15
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345087
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343159
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343507
3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343040
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169344301
N-(3-chlorophenyl)-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169346329
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346840
3-[3-(2-phenoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343189
3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345812

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344292) is 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc(-c2ccc(Cl)c(Cl)c2)c1)c1nn[nH]n1.
What is the InChIKey of 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is DOCLHZUDSZECPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N6/c17-14-5-4-11(7-15(14)18)10-2-1-3-13(6-10)20-9-12(8-19)16-21-23-24-22-16/h1-7,9,20H,(H,21,22,23,24).
What are the key properties of 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 357.20 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).