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

C15H12ClN3OS — CID 43251053

IUPAC5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESNc1cc(Cl)ccc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-7-13(12(17)8-11)21-9-14-18-19-15(20-14)10-4-2-1-3-5-10/h1-8H,9,17H2
InChIKeyULIUVCGCRQCGIP-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.26
Rot. Bonds4

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

5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (PubChem CID 43251053) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
PubChem CID43251053
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESNc1cc(Cl)ccc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-7-13(12(17)8-11)21-9-14-18-19-15(20-14)10-4-2-1-3-5-10/h1-8H,9,17H2
InChIKeyULIUVCGCRQCGIP-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
2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79130704
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
CID 43251027
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 653645
3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79133881
3-(2,5-dichlorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2426956
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-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42979140
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline
CID 79525430
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (CID 43251053) is 5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is Nc1cc(Cl)ccc1SCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The InChIKey is ULIUVCGCRQCGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-11-6-7-13(12(17)8-11)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 5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
5-chloro-2-[(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 5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43251053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).