N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline

C17H16F3N5OS — CID 2809768

IUPACN,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline
SMILESCN(C)c1ccc(-n2nnnc2SCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H16F3N5OS/c1-24(2)13-5-7-14(8-6-13)25-16(21-22-23-25)27-11-12-3-9-15(10-4-12)26-17(18,19)20/h3-10H,11H2,1-2H3
InChIKeyQWJFJDNJAPBVDO-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.92
Rot. Bonds6

About N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline

N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline (PubChem CID 2809768) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline
PubChem CID2809768
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC NameN,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline
SMILESCN(C)c1ccc(-n2nnnc2SCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H16F3N5OS/c1-24(2)13-5-7-14(8-6-13)25-16(21-22-23-25)27-11-12-3-9-15(10-4-12)26-17(18,19)20/h3-10H,11H2,1-2H3
InChIKeyQWJFJDNJAPBVDO-UHFFFAOYSA-N
XLogP3.92
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline (CID 2809768) is N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline is CN(C)c1ccc(-n2nnnc2SCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline?
The InChIKey is QWJFJDNJAPBVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c1-24(2)13-5-7-14(8-6-13)25-16(21-22-23-25)27-11-12-3-9-15(10-4-12)26-17(18,19)20/h3-10H,11H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline?
N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline has a molecular weight of 395.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazol-1-yl]aniline is sourced from PubChem (CID 2809768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).