N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine

C11H16F3N3S — CID 86787581

IUPACN-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
SMILESCn1cc(CNC2CCCSC2)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3S/c1-17-6-8(10(16-17)11(12,13)14)5-15-9-3-2-4-18-7-9/h6,9,15H,2-5,7H2,1H3
InChIKeyKMKVQLBOTAHOHE-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.42
Rot. Bonds3

About N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine

N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine (PubChem CID 86787581) has the molecular formula C11H16F3N3S and a molecular weight of 279.33 g/mol. Its IUPAC name is N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine.

Molecular Properties

Compound NameN-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
PubChem CID86787581
Molecular FormulaC11H16F3N3S
Molecular Weight279.33 g/mol
Exact Mass279.10
IUPAC NameN-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
SMILESCn1cc(CNC2CCCSC2)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3S/c1-17-6-8(10(16-17)11(12,13)14)5-15-9-3-2-4-18-7-9/h6,9,15H,2-5,7H2,1H3
InChIKeyKMKVQLBOTAHOHE-UHFFFAOYSA-N
XLogP2.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine?
The IUPAC name of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine (CID 86787581) is N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine.
What is the SMILES notation for N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine?
The canonical SMILES for N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine is Cn1cc(CNC2CCCSC2)c(C(F)(F)F)n1.
What is the InChIKey of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine?
The InChIKey is KMKVQLBOTAHOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3S/c1-17-6-8(10(16-17)11(12,13)14)5-15-9-3-2-4-18-7-9/h6,9,15H,2-5,7H2,1H3.
What are the key properties of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine?
N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine has a molecular weight of 279.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine is sourced from PubChem (CID 86787581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).