N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine

C15H19FN4S — CID 79952639

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C15H19FN4S/c1-15(2)5-6-21-8-14(15)19-11-3-4-13(12(16)7-11)20-10-17-9-18-20/h3-4,7,9-10,14,19H,5-6,8H2,1-2H3
InChIKeyPTSRWYVGQWSQJF-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.35
Rot. Bonds3

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine (PubChem CID 79952639) has the molecular formula C15H19FN4S and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine
PubChem CID79952639
Molecular FormulaC15H19FN4S
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C15H19FN4S/c1-15(2)5-6-21-8-14(15)19-11-3-4-13(12(16)7-11)20-10-17-9-18-20/h3-4,7,9-10,14,19H,5-6,8H2,1-2H3
InChIKeyPTSRWYVGQWSQJF-UHFFFAOYSA-N
XLogP3.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine (CID 79952639) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine is CC1(C)CCSCC1Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine?
The InChIKey is PTSRWYVGQWSQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4S/c1-15(2)5-6-21-8-14(15)19-11-3-4-13(12(16)7-11)20-10-17-9-18-20/h3-4,7,9-10,14,19H,5-6,8H2,1-2H3.
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine has a molecular weight of 306.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79952639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).