2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline

C12H14F3N5S — CID 43251137

IUPAC2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCCCn1nnnc1CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3N5S/c1-2-5-20-11(17-18-19-20)7-21-10-4-3-8(6-9(10)16)12(13,14)15/h3-4,6H,2,5,7,16H2,1H3
InChIKeyPOJWAFPDOZRIMA-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.98
Rot. Bonds5

About 2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline

2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 43251137) has the molecular formula C12H14F3N5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID43251137
Molecular FormulaC12H14F3N5S
Molecular Weight317.34 g/mol
Exact Mass317.09
IUPAC Name2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCCCn1nnnc1CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3N5S/c1-2-5-20-11(17-18-19-20)7-21-10-4-3-8(6-9(10)16)12(13,14)15/h3-4,6H,2,5,7,16H2,1H3
InChIKeyPOJWAFPDOZRIMA-UHFFFAOYSA-N
XLogP2.98
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.98
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 2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 43251137) is 2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is CCCn1nnnc1CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is POJWAFPDOZRIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5S/c1-2-5-20-11(17-18-19-20)7-21-10-4-3-8(6-9(10)16)12(13,14)15/h3-4,6H,2,5,7,16H2,1H3.
What are the key properties of 2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 317.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43251137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).