(3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide

C16H19N5O3 — CID 124618545

IUPAC(3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCNC(=O)Cn1cnc(NC(=O)[C@H]2COc3cc(C)c(C)cc32)n1
InChIInChI=1S/C16H19N5O3/c1-9-4-11-12(7-24-13(11)5-10(9)2)15(23)19-16-18-8-21(20-16)6-14(22)17-3/h4-5,8,12H,6-7H2,1-3H3,(H,17,22)(H,19,20,23)/t12-/m0/s1
InChIKeyUEETUXATXBTDLP-LBPRGKRZSA-N
MW329.36 g/mol
LogP0.76
Rot. Bonds4

About (3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide

(3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 124618545) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID124618545
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCNC(=O)Cn1cnc(NC(=O)[C@H]2COc3cc(C)c(C)cc32)n1
InChIInChI=1S/C16H19N5O3/c1-9-4-11-12(7-24-13(11)5-10(9)2)15(23)19-16-18-8-21(20-16)6-14(22)17-3/h4-5,8,12H,6-7H2,1-3H3,(H,17,22)(H,19,20,23)/t12-/m0/s1
InChIKeyUEETUXATXBTDLP-LBPRGKRZSA-N
XLogP0.76
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 124618545) is (3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is CNC(=O)Cn1cnc(NC(=O)[C@H]2COc3cc(C)c(C)cc32)n1.
What is the InChIKey of (3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is UEETUXATXBTDLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-9-4-11-12(7-24-13(11)5-10(9)2)15(23)19-16-18-8-21(20-16)6-14(22)17-3/h4-5,8,12H,6-7H2,1-3H3,(H,17,22)(H,19,20,23)/t12-/m0/s1.
What are the key properties of (3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 124618545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).