5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole

C12H22N6O3S — CID 72936134

IUPAC5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole
SMILESCC(C)[C@@H]1CN(C(=O)c2ncn[nH]2)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C12H22N6O3S/c1-8(2)9-5-18(12(19)11-13-7-14-15-11)6-10(9)16-22(20,21)17(3)4/h7-10,16H,5-6H2,1-4H3,(H,13,14,15)/t9-,10+/m0/s1
InChIKeyMFTYONULVRVAFN-VHSXEESVSA-N
MW330.41 g/mol
LogP-0.70
Rot. Bonds5

About 5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole

5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole (PubChem CID 72936134) has the molecular formula C12H22N6O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole
PubChem CID72936134
Molecular FormulaC12H22N6O3S
Molecular Weight330.41 g/mol
Exact Mass330.15
IUPAC Name5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole
SMILESCC(C)[C@@H]1CN(C(=O)c2ncn[nH]2)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C12H22N6O3S/c1-8(2)9-5-18(12(19)11-13-7-14-15-11)6-10(9)16-22(20,21)17(3)4/h7-10,16H,5-6H2,1-4H3,(H,13,14,15)/t9-,10+/m0/s1
InChIKeyMFTYONULVRVAFN-VHSXEESVSA-N
XLogP-0.70
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole (CID 72936134) is 5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole is CC(C)[C@@H]1CN(C(=O)c2ncn[nH]2)C[C@H]1NS(=O)(=O)N(C)C.
What is the InChIKey of 5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole?
The InChIKey is MFTYONULVRVAFN-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22N6O3S/c1-8(2)9-5-18(12(19)11-13-7-14-15-11)6-10(9)16-22(20,21)17(3)4/h7-10,16H,5-6H2,1-4H3,(H,13,14,15)/t9-,10+/m0/s1.
What are the key properties of 5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole?
5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole has a molecular weight of 330.41 g/mol, XLogP of -0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 72936134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).