4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline

C11H15N5S — CID 43299209

IUPAC4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCCCn1nnnc1CSc1ccc(N)cc1
InChIInChI=1S/C11H15N5S/c1-2-7-16-11(13-14-15-16)8-17-10-5-3-9(12)4-6-10/h3-6H,2,7-8,12H2,1H3
InChIKeyKBRWNTWQWNRJRL-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.96
Rot. Bonds5

About 4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline

4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 43299209) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID43299209
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCCCn1nnnc1CSc1ccc(N)cc1
InChIInChI=1S/C11H15N5S/c1-2-7-16-11(13-14-15-16)8-17-10-5-3-9(12)4-6-10/h3-6H,2,7-8,12H2,1H3
InChIKeyKBRWNTWQWNRJRL-UHFFFAOYSA-N
XLogP1.96
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.96
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 4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline (CID 43299209) is 4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline is CCCn1nnnc1CSc1ccc(N)cc1.
What is the InChIKey of 4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is KBRWNTWQWNRJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c1-2-7-16-11(13-14-15-16)8-17-10-5-3-9(12)4-6-10/h3-6H,2,7-8,12H2,1H3.
What are the key properties of 4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 249.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43299209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).