[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C11H16N8O — CID 154793793

IUPAC[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCN(C)[C@@H]1CN(C(=O)c2ncn[nH]2)C[C@@H]1n1ccnn1
InChIInChI=1S/C11H16N8O/c1-17(2)8-5-18(11(20)10-12-7-14-15-10)6-9(8)19-4-3-13-16-19/h3-4,7-9H,5-6H2,1-2H3,(H,12,14,15)/t8-,9+/m1/s1
InChIKeyPPBFQCGODOOCPD-BDAKNGLRSA-N
MW276.30 g/mol
LogP-0.98
Rot. Bonds3

About [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 154793793) has the molecular formula C11H16N8O and a molecular weight of 276.30 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID154793793
Molecular FormulaC11H16N8O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCN(C)[C@@H]1CN(C(=O)c2ncn[nH]2)C[C@@H]1n1ccnn1
InChIInChI=1S/C11H16N8O/c1-17(2)8-5-18(11(20)10-12-7-14-15-10)6-9(8)19-4-3-13-16-19/h3-4,7-9H,5-6H2,1-2H3,(H,12,14,15)/t8-,9+/m1/s1
InChIKeyPPBFQCGODOOCPD-BDAKNGLRSA-N
XLogP-0.98
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 154793793) is [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is CN(C)[C@@H]1CN(C(=O)c2ncn[nH]2)C[C@@H]1n1ccnn1.
What is the InChIKey of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is PPBFQCGODOOCPD-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H16N8O/c1-17(2)8-5-18(11(20)10-12-7-14-15-10)6-9(8)19-4-3-13-16-19/h3-4,7-9H,5-6H2,1-2H3,(H,12,14,15)/t8-,9+/m1/s1.
What are the key properties of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 276.30 g/mol, XLogP of -0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 154793793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).