3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline

C11H8ClN5S — CID 66353709

IUPAC3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline
SMILESNc1ccc(-c2nnnn2-c2ccsc2)c(Cl)c1
InChIInChI=1S/C11H8ClN5S/c12-10-5-7(13)1-2-9(10)11-14-15-16-17(11)8-3-4-18-6-8/h1-6H,13H2
InChIKeyFJKKMEFXDPDXPI-UHFFFAOYSA-N
MW277.74 g/mol
LogP2.63
Rot. Bonds2

About 3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline

3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline (PubChem CID 66353709) has the molecular formula C11H8ClN5S and a molecular weight of 277.74 g/mol. Its IUPAC name is 3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline
PubChem CID66353709
Molecular FormulaC11H8ClN5S
Molecular Weight277.74 g/mol
Exact Mass277.02
IUPAC Name3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline
SMILESNc1ccc(-c2nnnn2-c2ccsc2)c(Cl)c1
InChIInChI=1S/C11H8ClN5S/c12-10-5-7(13)1-2-9(10)11-14-15-16-17(11)8-3-4-18-6-8/h1-6H,13H2
InChIKeyFJKKMEFXDPDXPI-UHFFFAOYSA-N
XLogP2.63
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline?
The IUPAC name of 3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline (CID 66353709) is 3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline.
What is the SMILES notation for 3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline?
The canonical SMILES for 3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline is Nc1ccc(-c2nnnn2-c2ccsc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline?
The InChIKey is FJKKMEFXDPDXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5S/c12-10-5-7(13)1-2-9(10)11-14-15-16-17(11)8-3-4-18-6-8/h1-6H,13H2.
What are the key properties of 3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline?
3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline has a molecular weight of 277.74 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline is sourced from PubChem (CID 66353709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).