(3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

C12H21N5O3S — CID 91911170

IUPAC(3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCCCCS(=O)(=O)N1C[C@@H](C(N)=O)[C@H](c2n[nH]c(C)n2)C1
InChIInChI=1S/C12H21N5O3S/c1-3-4-5-21(19,20)17-6-9(11(13)18)10(7-17)12-14-8(2)15-16-12/h9-10H,3-7H2,1-2H3,(H2,13,18)(H,14,15,16)/t9-,10-/m1/s1
InChIKeyNQEOOFKCROEFBM-NXEZZACHSA-N
MW315.40 g/mol
LogP-0.26
Rot. Bonds6

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

(3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 91911170) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is (3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID91911170
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name(3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCCCCS(=O)(=O)N1C[C@@H](C(N)=O)[C@H](c2n[nH]c(C)n2)C1
InChIInChI=1S/C12H21N5O3S/c1-3-4-5-21(19,20)17-6-9(11(13)18)10(7-17)12-14-8(2)15-16-12/h9-10H,3-7H2,1-2H3,(H2,13,18)(H,14,15,16)/t9-,10-/m1/s1
InChIKeyNQEOOFKCROEFBM-NXEZZACHSA-N
XLogP-0.26
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (CID 91911170) is (3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is CCCCS(=O)(=O)N1C[C@@H](C(N)=O)[C@H](c2n[nH]c(C)n2)C1.
What is the InChIKey of (3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is NQEOOFKCROEFBM-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-3-4-5-21(19,20)17-6-9(11(13)18)10(7-17)12-14-8(2)15-16-12/h9-10H,3-7H2,1-2H3,(H2,13,18)(H,14,15,16)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 315.40 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-butylsulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91911170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).