N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline

C13H13FN6S — CID 60983651

IUPACN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline
SMILESCCc1ncc(CNc2cc(-n3cnnn3)ccc2F)s1
InChIInChI=1S/C13H13FN6S/c1-2-13-16-7-10(21-13)6-15-12-5-9(3-4-11(12)14)20-8-17-18-19-20/h3-5,7-8,15H,2,6H2,1H3
InChIKeyQUAYDDYWSHRDBT-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.43
Rot. Bonds5

About N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline (PubChem CID 60983651) has the molecular formula C13H13FN6S and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline
PubChem CID60983651
Molecular FormulaC13H13FN6S
Molecular Weight304.35 g/mol
Exact Mass304.09
IUPAC NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline
SMILESCCc1ncc(CNc2cc(-n3cnnn3)ccc2F)s1
InChIInChI=1S/C13H13FN6S/c1-2-13-16-7-10(21-13)6-15-12-5-9(3-4-11(12)14)20-8-17-18-19-20/h3-5,7-8,15H,2,6H2,1H3
InChIKeyQUAYDDYWSHRDBT-UHFFFAOYSA-N
XLogP2.43
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline (CID 60983651) is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline is CCc1ncc(CNc2cc(-n3cnnn3)ccc2F)s1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline?
The InChIKey is QUAYDDYWSHRDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6S/c1-2-13-16-7-10(21-13)6-15-12-5-9(3-4-11(12)14)20-8-17-18-19-20/h3-5,7-8,15H,2,6H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline?
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline has a molecular weight of 304.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline is sourced from PubChem (CID 60983651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).