(1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine

C14H17N5OS — CID 58499934

IUPAC(1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1c(Oc2ccc3sc(C)nc3c2)nnc1[C@@H](C)N
InChIInChI=1S/C14H17N5OS/c1-4-19-13(8(2)15)17-18-14(19)20-10-5-6-12-11(7-10)16-9(3)21-12/h5-8H,4,15H2,1-3H3/t8-/m1/s1
InChIKeyMSYGKRDJWGTMLU-MRVPVSSYSA-N
MW303.39 g/mol
LogP3.03
Rot. Bonds4

About (1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine

(1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 58499934) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is (1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine
PubChem CID58499934
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name(1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1c(Oc2ccc3sc(C)nc3c2)nnc1[C@@H](C)N
InChIInChI=1S/C14H17N5OS/c1-4-19-13(8(2)15)17-18-14(19)20-10-5-6-12-11(7-10)16-9(3)21-12/h5-8H,4,15H2,1-3H3/t8-/m1/s1
InChIKeyMSYGKRDJWGTMLU-MRVPVSSYSA-N
XLogP3.03
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of (1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine (CID 58499934) is (1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for (1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for (1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine is CCn1c(Oc2ccc3sc(C)nc3c2)nnc1[C@@H](C)N.
What is the InChIKey of (1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is MSYGKRDJWGTMLU-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-4-19-13(8(2)15)17-18-14(19)20-10-5-6-12-11(7-10)16-9(3)21-12/h5-8H,4,15H2,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine?
(1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 303.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-ethyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 58499934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).