N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide

C16H19N5O2 — CID 94660049

IUPACN-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
SMILESCN(C)C(=O)Cn1cc(C(=O)N[C@@H]2CCc3ccccc32)nn1
InChIInChI=1S/C16H19N5O2/c1-20(2)15(22)10-21-9-14(18-19-21)16(23)17-13-8-7-11-5-3-4-6-12(11)13/h3-6,9,13H,7-8,10H2,1-2H3,(H,17,23)/t13-/m1/s1
InChIKeySJPLBDKZAPKOFH-CYBMUJFWSA-N
MW313.36 g/mol
LogP0.78
Rot. Bonds4

About N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 94660049) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID94660049
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
SMILESCN(C)C(=O)Cn1cc(C(=O)N[C@@H]2CCc3ccccc32)nn1
InChIInChI=1S/C16H19N5O2/c1-20(2)15(22)10-21-9-14(18-19-21)16(23)17-13-8-7-11-5-3-4-6-12(11)13/h3-6,9,13H,7-8,10H2,1-2H3,(H,17,23)/t13-/m1/s1
InChIKeySJPLBDKZAPKOFH-CYBMUJFWSA-N
XLogP0.78
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide (CID 94660049) is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide is CN(C)C(=O)Cn1cc(C(=O)N[C@@H]2CCc3ccccc32)nn1.
What is the InChIKey of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is SJPLBDKZAPKOFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-20(2)15(22)10-21-9-14(18-19-21)16(23)17-13-8-7-11-5-3-4-6-12(11)13/h3-6,9,13H,7-8,10H2,1-2H3,(H,17,23)/t13-/m1/s1.
What are the key properties of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 94660049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).