4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine

C14H12ClN5O — CID 66966375

IUPAC4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine
SMILESNc1ccc(-c2nnc(Nc3cccc(Cl)c3)o2)cc1N
InChIInChI=1S/C14H12ClN5O/c15-9-2-1-3-10(7-9)18-14-20-19-13(21-14)8-4-5-11(16)12(17)6-8/h1-7H,16-17H2,(H,18,20)
InChIKeyPVOUWLGTMSSDQX-UHFFFAOYSA-N
MW301.74 g/mol
LogP3.30
Rot. Bonds3

About 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine

4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine (PubChem CID 66966375) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine
PubChem CID66966375
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine
SMILESNc1ccc(-c2nnc(Nc3cccc(Cl)c3)o2)cc1N
InChIInChI=1S/C14H12ClN5O/c15-9-2-1-3-10(7-9)18-14-20-19-13(21-14)8-4-5-11(16)12(17)6-8/h1-7H,16-17H2,(H,18,20)
InChIKeyPVOUWLGTMSSDQX-UHFFFAOYSA-N
XLogP3.30
TPSA102.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine
CID 89192783
5-(3-chlorophenyl)-N-dianilinophosphoryl-1,3,4-oxadiazol-2-amine
CID 12533203
5-[4-(5-anilino-1,3,4-oxadiazol-2-yl)phenyl]-N-phenyl-1,3,4-oxadiazol-2-amine
CID 11463599
4-N-[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]-2-methanimidoylbenzene-1,4-diamine
CID 167447147
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 22060846
4-(3-chlorophenyl)benzene-1,2-diamine
CID 13007821
N,5-diphenyl-1,3,4-oxadiazol-2-amine
CID 12616884
N-(4-bromophenyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 70676807
4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
CID 19542259
5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 86058835
4-chloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]phenol
CID 176729719
3-N-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzene-1,3-diamine
CID 146018038

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine?
The IUPAC name of 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine (CID 66966375) is 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine?
The canonical SMILES for 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine is Nc1ccc(-c2nnc(Nc3cccc(Cl)c3)o2)cc1N.
What is the InChIKey of 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine?
The InChIKey is PVOUWLGTMSSDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c15-9-2-1-3-10(7-9)18-14-20-19-13(21-14)8-4-5-11(16)12(17)6-8/h1-7H,16-17H2,(H,18,20).
What are the key properties of 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine?
4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine has a molecular weight of 301.74 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 66966375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).