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

C11H14FN5S — CID 43303509

IUPAC3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCCCn1nnnc1CSc1ccc(N)cc1F
InChIInChI=1S/C11H14FN5S/c1-2-5-17-11(14-15-16-17)7-18-10-4-3-8(13)6-9(10)12/h3-4,6H,2,5,7,13H2,1H3
InChIKeyAJPWXTNDDKBWHI-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.10
Rot. Bonds5

About 3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline

3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 43303509) has the molecular formula C11H14FN5S and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID43303509
Molecular FormulaC11H14FN5S
Molecular Weight267.33 g/mol
Exact Mass267.10
IUPAC Name3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCCCn1nnnc1CSc1ccc(N)cc1F
InChIInChI=1S/C11H14FN5S/c1-2-5-17-11(14-15-16-17)7-18-10-4-3-8(13)6-9(10)12/h3-4,6H,2,5,7,13H2,1H3
InChIKeyAJPWXTNDDKBWHI-UHFFFAOYSA-N
XLogP2.10
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.10
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

3-Fluoro-4-(1-methyltetrazol-5-yl)sulfanylaniline
CID 28972768
4-(1-Cyclopentyltetrazol-5-yl)sulfanyl-3-fluoroaniline
CID 28972788
4-(1-Cyclopropyltetrazol-5-yl)sulfanyl-3-fluoroaniline
CID 28972790
2-[(1-Propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 43251137
3-Fluoro-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43303370
4-[(1-Cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303467
4-[(1-Butyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303567
2-[(1-Cyclopropyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline
CID 43304016
5-Fluoro-2-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
CID 43304058
2-[(1-Butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline
CID 43304116
4-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-fluoroaniline
CID 43524894
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline
CID 43524895

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline (CID 43303509) is 3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline is CCCn1nnnc1CSc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is AJPWXTNDDKBWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5S/c1-2-5-17-11(14-15-16-17)7-18-10-4-3-8(13)6-9(10)12/h3-4,6H,2,5,7,13H2,1H3.
What are the key properties of 3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 267.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43303509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).