3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline

C14H12ClN5S — CID 43304469

IUPAC3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
SMILESNc1cccc(Cl)c1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C14H12ClN5S/c15-11-7-4-8-12(16)14(11)21-9-13-17-18-19-20(13)10-5-2-1-3-6-10/h1-8H,9,16H2
InChIKeyXBZLEFWUUPVVIM-UHFFFAOYSA-N
MW317.81 g/mol
LogP3.19
Rot. Bonds4

About 3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline

3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 43304469) has the molecular formula C14H12ClN5S and a molecular weight of 317.81 g/mol. Its IUPAC name is 3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID43304469
Molecular FormulaC14H12ClN5S
Molecular Weight317.81 g/mol
Exact Mass317.05
IUPAC Name3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
SMILESNc1cccc(Cl)c1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C14H12ClN5S/c15-11-7-4-8-12(16)14(11)21-9-13-17-18-19-20(13)10-5-2-1-3-6-10/h1-8H,9,16H2
InChIKeyXBZLEFWUUPVVIM-UHFFFAOYSA-N
XLogP3.19
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43302280
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenol
CID 104590232
3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43302821
5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole
CID 52561068
5-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18131089
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-4,5-dihydro-1,3-thiazole
CID 4894638
3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384
3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 43304905
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]ethanol
CID 43394593
3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089
5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine
CID 47023498

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline (CID 43304469) is 3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline is Nc1cccc(Cl)c1SCc1nnnn1-c1ccccc1.
What is the InChIKey of 3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is XBZLEFWUUPVVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5S/c15-11-7-4-8-12(16)14(11)21-9-13-17-18-19-20(13)10-5-2-1-3-6-10/h1-8H,9,16H2.
What are the key properties of 3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 317.81 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43304469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).