1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide

C9H15N5O3S — CID 54885191

IUPAC1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H15N5O3S/c1-18(16,17)14-4-2-3-7(14)9(15)10-5-8-11-6-12-13-8/h6-7H,2-5H2,1H3,(H,10,15)(H,11,12,13)
InChIKeyXDUBYYPPXZZJOS-UHFFFAOYSA-N
MW273.32 g/mol
LogP-1.16
Rot. Bonds4

About 1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide

1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 54885191) has the molecular formula C9H15N5O3S and a molecular weight of 273.32 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID54885191
Molecular FormulaC9H15N5O3S
Molecular Weight273.32 g/mol
Exact Mass273.09
IUPAC Name1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H15N5O3S/c1-18(16,17)14-4-2-3-7(14)9(15)10-5-8-11-6-12-13-8/h6-7H,2-5H2,1H3,(H,10,15)(H,11,12,13)
InChIKeyXDUBYYPPXZZJOS-UHFFFAOYSA-N
XLogP-1.16
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120954860
4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 120954861
N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide
CID 90455563
(2S)-1-acetyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 53504202
1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide
CID 54883438
1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-2-carboxamide
CID 54885050
1-(cyclopropanecarbonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 54885097
2-(propylsulfonylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 54885238
2-(methanesulfonamido)-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentanamide
CID 54885245
2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 54885271
(2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazol-5-ylcarbonyl)pyrrolidine-2-carboxamide
CID 56709570
2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 60981970

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide (CID 54885191) is 1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide is CS(=O)(=O)N1CCCC1C(=O)NCc1ncn[nH]1.
What is the InChIKey of 1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is XDUBYYPPXZZJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3S/c1-18(16,17)14-4-2-3-7(14)9(15)10-5-8-11-6-12-13-8/h6-7H,2-5H2,1H3,(H,10,15)(H,11,12,13).
What are the key properties of 1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide?
1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 273.32 g/mol, XLogP of -1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 54885191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).