1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine

C14H19FN4S — CID 63533204

IUPAC1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1c(F)cccc1Sc1nnc(C)n1C
InChIInChI=1S/C14H19FN4S/c1-5-16-9(2)13-11(15)7-6-8-12(13)20-14-18-17-10(3)19(14)4/h6-9,16H,5H2,1-4H3
InChIKeyNCJGNCWLWJKYRT-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine

1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine (PubChem CID 63533204) has the molecular formula C14H19FN4S and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine
PubChem CID63533204
Molecular FormulaC14H19FN4S
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC Name1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1c(F)cccc1Sc1nnc(C)n1C
InChIInChI=1S/C14H19FN4S/c1-5-16-9(2)13-11(15)7-6-8-12(13)20-14-18-17-10(3)19(14)4/h6-9,16H,5H2,1-4H3
InChIKeyNCJGNCWLWJKYRT-UHFFFAOYSA-N
XLogP3.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine?
The IUPAC name of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine (CID 63533204) is 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine?
The canonical SMILES for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine is CCNC(C)c1c(F)cccc1Sc1nnc(C)n1C.
What is the InChIKey of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine?
The InChIKey is NCJGNCWLWJKYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S/c1-5-16-9(2)13-11(15)7-6-8-12(13)20-14-18-17-10(3)19(14)4/h6-9,16H,5H2,1-4H3.
What are the key properties of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine?
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine has a molecular weight of 294.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine is sourced from PubChem (CID 63533204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).