N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

C23H21N5O2S — CID 142987827

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESCS(=O)c1ccc(-c2n[nH]c(-c3cccnc3NCc3ccc4c(c3)CCO4)n2)cc1
InChIInChI=1S/C23H21N5O2S/c1-31(29)18-7-5-16(6-8-18)21-26-23(28-27-21)19-3-2-11-24-22(19)25-14-15-4-9-20-17(13-15)10-12-30-20/h2-9,11,13H,10,12,14H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyQKBUQMDOCVLGAZ-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.82
Rot. Bonds6

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine (PubChem CID 142987827) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
PubChem CID142987827
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESCS(=O)c1ccc(-c2n[nH]c(-c3cccnc3NCc3ccc4c(c3)CCO4)n2)cc1
InChIInChI=1S/C23H21N5O2S/c1-31(29)18-7-5-16(6-8-18)21-26-23(28-27-21)19-3-2-11-24-22(19)25-14-15-4-9-20-17(13-15)10-12-30-20/h2-9,11,13H,10,12,14H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyQKBUQMDOCVLGAZ-UHFFFAOYSA-N
XLogP3.82
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine (CID 142987827) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine is CS(=O)c1ccc(-c2n[nH]c(-c3cccnc3NCc3ccc4c(c3)CCO4)n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The InChIKey is QKBUQMDOCVLGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-31(29)18-7-5-16(6-8-18)21-26-23(28-27-21)19-3-2-11-24-22(19)25-14-15-4-9-20-17(13-15)10-12-30-20/h2-9,11,13H,10,12,14H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine has a molecular weight of 431.52 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[3-(4-methylsulfinylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 142987827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).