3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline

C15H15FN4S — CID 60934310

IUPAC3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(C(C)Nc2ccc(-n3cncn3)c(F)c2)s1
InChIInChI=1S/C15H15FN4S/c1-10-3-6-15(21-10)11(2)19-12-4-5-14(13(16)7-12)20-9-17-8-18-20/h3-9,11,19H,1-2H3
InChIKeySCKHFAJSRKKHJQ-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.95
Rot. Bonds4

About 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60934310) has the molecular formula C15H15FN4S and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60934310
Molecular FormulaC15H15FN4S
Molecular Weight302.38 g/mol
Exact Mass302.10
IUPAC Name3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(C(C)Nc2ccc(-n3cncn3)c(F)c2)s1
InChIInChI=1S/C15H15FN4S/c1-10-3-6-15(21-10)11(2)19-12-4-5-14(13(16)7-12)20-9-17-8-18-20/h3-9,11,19H,1-2H3
InChIKeySCKHFAJSRKKHJQ-UHFFFAOYSA-N
XLogP3.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline (CID 60934310) is 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline is Cc1ccc(C(C)Nc2ccc(-n3cncn3)c(F)c2)s1.
What is the InChIKey of 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is SCKHFAJSRKKHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4S/c1-10-3-6-15(21-10)11(2)19-12-4-5-14(13(16)7-12)20-9-17-8-18-20/h3-9,11,19H,1-2H3.
What are the key properties of 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 302.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60934310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).