5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine

C15H20N4S — CID 79958612

IUPAC5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine
SMILESCC1(C)CSCC(Nc2ccccc2-n2cncn2)C1
InChIInChI=1S/C15H20N4S/c1-15(2)7-12(8-20-9-15)18-13-5-3-4-6-14(13)19-11-16-10-17-19/h3-6,10-12,18H,7-9H2,1-2H3
InChIKeyHRUUXYNITHGSIR-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.21
Rot. Bonds3

About 5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine

5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine (PubChem CID 79958612) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine
PubChem CID79958612
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine
SMILESCC1(C)CSCC(Nc2ccccc2-n2cncn2)C1
InChIInChI=1S/C15H20N4S/c1-15(2)7-12(8-20-9-15)18-13-5-3-4-6-14(13)19-11-16-10-17-19/h3-6,10-12,18H,7-9H2,1-2H3
InChIKeyHRUUXYNITHGSIR-UHFFFAOYSA-N
XLogP3.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine
CID 62872900
N-cyclopropyl-2-(1,2,4-triazol-1-yl)aniline
CID 103439007
N-(3-methylcyclobutyl)-2-(1,2,4-triazol-1-yl)aniline
CID 103561298
5,5-dimethyl-N-(2-methylphenyl)thian-3-amine
CID 79956043
N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine
CID 79730381
N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43711534
N-(3,3-dimethylcyclopentyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 80706323
N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79958221
N-[2-(1,2,4-triazol-1-yl)phenyl]formamide
CID 64991070
4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol
CID 79958569
N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine
CID 79955065
(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine
CID 95135165

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine (CID 79958612) is 5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine is CC1(C)CSCC(Nc2ccccc2-n2cncn2)C1.
What is the InChIKey of 5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine?
The InChIKey is HRUUXYNITHGSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-15(2)7-12(8-20-9-15)18-13-5-3-4-6-14(13)19-11-16-10-17-19/h3-6,10-12,18H,7-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine?
5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine has a molecular weight of 288.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine is sourced from PubChem (CID 79958612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).