(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide

C11H19N5O3S — CID 91911169

IUPAC(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(S(=O)(=O)C(C)C)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C11H19N5O3S/c1-6(2)20(18,19)16-4-8(10(12)17)9(5-16)11-13-7(3)14-15-11/h6,8-9H,4-5H2,1-3H3,(H2,12,17)(H,13,14,15)/t8-,9-/m1/s1
InChIKeyZPPAHDABAAQZQC-RKDXNWHRSA-N
MW301.37 g/mol
LogP-0.65
Rot. Bonds4

About (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide

(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide (PubChem CID 91911169) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide
PubChem CID91911169
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(S(=O)(=O)C(C)C)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C11H19N5O3S/c1-6(2)20(18,19)16-4-8(10(12)17)9(5-16)11-13-7(3)14-15-11/h6,8-9H,4-5H2,1-3H3,(H2,12,17)(H,13,14,15)/t8-,9-/m1/s1
InChIKeyZPPAHDABAAQZQC-RKDXNWHRSA-N
XLogP-0.65
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide (CID 91911169) is (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide is Cc1nc([C@@H]2CN(S(=O)(=O)C(C)C)C[C@H]2C(N)=O)n[nH]1.
What is the InChIKey of (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is ZPPAHDABAAQZQC-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-6(2)20(18,19)16-4-8(10(12)17)9(5-16)11-13-7(3)14-15-11/h6,8-9H,4-5H2,1-3H3,(H2,12,17)(H,13,14,15)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide?
(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 301.37 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-propan-2-ylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 91911169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).