1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C14H25N5O — CID 72852643

IUPAC1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)[C@@H]1CN(C(=O)CCn2cncn2)C[C@H]1N(C)C
InChIInChI=1S/C14H25N5O/c1-11(2)12-7-18(8-13(12)17(3)4)14(20)5-6-19-10-15-9-16-19/h9-13H,5-8H2,1-4H3/t12-,13+/m0/s1
InChIKeyIMCAYBXKIOBSEB-QWHCGFSZSA-N
MW279.39 g/mol
LogP0.71
Rot. Bonds5

About 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 72852643) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID72852643
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)[C@@H]1CN(C(=O)CCn2cncn2)C[C@H]1N(C)C
InChIInChI=1S/C14H25N5O/c1-11(2)12-7-18(8-13(12)17(3)4)14(20)5-6-19-10-15-9-16-19/h9-13H,5-8H2,1-4H3/t12-,13+/m0/s1
InChIKeyIMCAYBXKIOBSEB-QWHCGFSZSA-N
XLogP0.71
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 53619246
1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97460166
N'-{(3S*,4R*)-4-isopropyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide
CID 72886744
1-[3-(3-isobutylpyrrolidin-1-yl)-3-oxopropyl]-1H-tetrazole
CID 56756163
rel-(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-pyrrolidinamine hydrochloride
CID 72880033
(3R*,4S*)-4-propyl-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-pyrrolidinamine
CID 72903142
(2S)-N-cyclopropyl-2-methyl-N-(3-methylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 164635860
1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole
CID 164640416
CID 88973222
CID 88973222
2-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
CID 132363986
(2R,3R)-1,2-dimethyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
CID 132400609
(2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
CID 154768627

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 72852643) is 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is CC(C)[C@@H]1CN(C(=O)CCn2cncn2)C[C@H]1N(C)C.
What is the InChIKey of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is IMCAYBXKIOBSEB-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H25N5O/c1-11(2)12-7-18(8-13(12)17(3)4)14(20)5-6-19-10-15-9-16-19/h9-13H,5-8H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 279.39 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 72852643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).