N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine

C14H19FN4S — CID 43286358

IUPACN-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1c(F)cccc1Sc1nncn1C
InChIInChI=1S/C14H19FN4S/c1-4-8-16-10(2)13-11(15)6-5-7-12(13)20-14-18-17-9-19(14)3/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyAPACMKAHSOCKEU-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.17
Rot. Bonds6

About N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine

N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine (PubChem CID 43286358) has the molecular formula C14H19FN4S and a molecular weight of 294.40 g/mol. Its IUPAC name is N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
PubChem CID43286358
Molecular FormulaC14H19FN4S
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC NameN-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1c(F)cccc1Sc1nncn1C
InChIInChI=1S/C14H19FN4S/c1-4-8-16-10(2)13-11(15)6-5-7-12(13)20-14-18-17-9-19(14)3/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyAPACMKAHSOCKEU-UHFFFAOYSA-N
XLogP3.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine (CID 43286358) is N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine is CCCNC(C)c1c(F)cccc1Sc1nncn1C.
What is the InChIKey of N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine?
The InChIKey is APACMKAHSOCKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S/c1-4-8-16-10(2)13-11(15)6-5-7-12(13)20-14-18-17-9-19(14)3/h5-7,9-10,16H,4,8H2,1-3H3.
What are the key properties of N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine?
N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine has a molecular weight of 294.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 43286358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).