(2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide

C12H20N6O2 — CID 56709570

IUPAC(2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1ncn[nH]1
InChIInChI=1S/C12H20N6O2/c1-3-17(4-2)11(19)9-5-8(13)6-18(9)12(20)10-14-7-15-16-10/h7-9H,3-6,13H2,1-2H3,(H,14,15,16)/t8-,9+/m1/s1
InChIKeyGNJNVVBNSAGGJW-BDAKNGLRSA-N
MW280.33 g/mol
LogP-0.79
Rot. Bonds4

About (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 56709570) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide
PubChem CID56709570
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name(2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1ncn[nH]1
InChIInChI=1S/C12H20N6O2/c1-3-17(4-2)11(19)9-5-8(13)6-18(9)12(20)10-14-7-15-16-10/h7-9H,3-6,13H2,1-2H3,(H,14,15,16)/t8-,9+/m1/s1
InChIKeyGNJNVVBNSAGGJW-BDAKNGLRSA-N
XLogP-0.79
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-hexyl-1H-1,2,4-triazole-5-carboxamide
CID 1871672
N-cyclopentyl-1H-1,2,4-triazole-3-carboxamide
CID 847898
US9346814, Cmpd No 37 Example 42
CID 89704955
(2S,4S)-4-[(2,2-dimethylpropanoyl)amino]-1-methyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 56712691
N'-[(3S*,4R*)-4-isopropyl-1-(1H-1,2,4-triazol-5-ylcarbonyl)pyrrolidin-3-yl]-N,N-dimethylsulfamide
CID 72936134
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 53522435
(3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one
CID 164638207
1-[(3S)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 177661895
N-((1r,4r)-4-aminocyclohexyl)-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 79121887
N-(1-(4-aminobutanoyl)piperidin-4-yl)-4H-1,2,4-triazole-3-carboxamide
CID 118946460
N-(1-(3-aminopropanoyl)piperidin-4-yl)-4H-1,2,4-triazole-3-carboxamide
CID 132219893
N-(1-(2-(piperidin-4-yl)acetyl)piperidin-4-yl)-4H-1,2,4-triazole-3-carboxamide
CID 132227966

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide (CID 56709570) is (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1ncn[nH]1.
What is the InChIKey of (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is GNJNVVBNSAGGJW-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-3-17(4-2)11(19)9-5-8(13)6-18(9)12(20)10-14-7-15-16-10/h7-9H,3-6,13H2,1-2H3,(H,14,15,16)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 280.33 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56709570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).