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

C15H21FN4S — CID 63533205

IUPACN-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1c(F)cccc1Sc1nnc(C)n1C
InChIInChI=1S/C15H21FN4S/c1-5-9-17-10(2)14-12(16)7-6-8-13(14)21-15-19-18-11(3)20(15)4/h6-8,10,17H,5,9H2,1-4H3
InChIKeyLFLYKSHXBCGGME-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.47
Rot. Bonds6

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

N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine (PubChem CID 63533205) has the molecular formula C15H21FN4S and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine
PubChem CID63533205
Molecular FormulaC15H21FN4S
Molecular Weight308.43 g/mol
Exact Mass308.15
IUPAC NameN-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1c(F)cccc1Sc1nnc(C)n1C
InChIInChI=1S/C15H21FN4S/c1-5-9-17-10(2)14-12(16)7-6-8-13(14)21-15-19-18-11(3)20(15)4/h6-8,10,17H,5,9H2,1-4H3
InChIKeyLFLYKSHXBCGGME-UHFFFAOYSA-N
XLogP3.47
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine (CID 63533205) is N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine is CCCNC(C)c1c(F)cccc1Sc1nnc(C)n1C.
What is the InChIKey of N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine?
The InChIKey is LFLYKSHXBCGGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4S/c1-5-9-17-10(2)14-12(16)7-6-8-13(14)21-15-19-18-11(3)20(15)4/h6-8,10,17H,5,9H2,1-4H3.
What are the key properties of N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine?
N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine has a molecular weight of 308.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63533205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).