2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline

C15H12ClN3OS — CID 79130704

IUPAC2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nnc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C15H12ClN3OS/c16-12-8-11(6-7-13(12)17)21-9-14-18-19-15(20-14)10-4-2-1-3-5-10/h1-8H,9,17H2
InChIKeyZMDFODBQKZOIQN-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.26
Rot. Bonds4

About 2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline

2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (PubChem CID 79130704) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
PubChem CID79130704
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nnc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C15H12ClN3OS/c16-12-8-11(6-7-13(12)17)21-9-14-18-19-15(20-14)10-4-2-1-3-5-10/h1-8H,9,17H2
InChIKeyZMDFODBQKZOIQN-UHFFFAOYSA-N
XLogP4.26
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 78762124
3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79133881
4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline
CID 79131277
5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 43251053
2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-4-amine
CID 17470671
2-phenyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2106171
2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
CID 79149109
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
3-(2,5-dichlorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2426956
ethane;2-(methylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 178170665
2-[(4-phenylphenyl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 60519118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (CID 79130704) is 2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is Nc1ccc(SCc2nnc(-c3ccccc3)o2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The InChIKey is ZMDFODBQKZOIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-12-8-11(6-7-13(12)17)21-9-14-18-19-15(20-14)10-4-2-1-3-5-10/h1-8H,9,17H2.
What are the key properties of 2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline has a molecular weight of 317.80 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79130704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).