1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone

C16H24N8O — CID 167818335

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone
SMILESCN(C)[C@@H]1CN(C(=O)Cn2nnc3c2CCCC3)C[C@@H]1n1ccnn1
InChIInChI=1S/C16H24N8O/c1-21(2)14-9-22(10-15(14)23-8-7-17-19-23)16(25)11-24-13-6-4-3-5-12(13)18-20-24/h7-8,14-15H,3-6,9-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyIFFILQNZZXULKK-CABCVRRESA-N
MW344.42 g/mol
LogP-0.24
Rot. Bonds4

About 1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone

1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone (PubChem CID 167818335) has the molecular formula C16H24N8O and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone
PubChem CID167818335
Molecular FormulaC16H24N8O
Molecular Weight344.42 g/mol
Exact Mass344.21
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone
SMILESCN(C)[C@@H]1CN(C(=O)Cn2nnc3c2CCCC3)C[C@@H]1n1ccnn1
InChIInChI=1S/C16H24N8O/c1-21(2)14-9-22(10-15(14)23-8-7-17-19-23)16(25)11-24-13-6-4-3-5-12(13)18-20-24/h7-8,14-15H,3-6,9-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyIFFILQNZZXULKK-CABCVRRESA-N
XLogP-0.24
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone (CID 167818335) is 1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone is CN(C)[C@@H]1CN(C(=O)Cn2nnc3c2CCCC3)C[C@@H]1n1ccnn1.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone?
The InChIKey is IFFILQNZZXULKK-CABCVRRESA-N. The full InChI is InChI=1S/C16H24N8O/c1-21(2)14-9-22(10-15(14)23-8-7-17-19-23)16(25)11-24-13-6-4-3-5-12(13)18-20-24/h7-8,14-15H,3-6,9-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone?
1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone has a molecular weight of 344.42 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone is sourced from PubChem (CID 167818335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).