3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one

C8H15N5O3S — CID 107061779

IUPAC3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCn1nnc(CC(=O)C(N)CCS(C)(=O)=O)n1
InChIInChI=1S/C8H15N5O3S/c1-13-11-8(10-12-13)5-7(14)6(9)3-4-17(2,15)16/h6H,3-5,9H2,1-2H3
InChIKeyMPWSQYCJFUALIP-UHFFFAOYSA-N
MW261.31 g/mol
LogP-1.92
Rot. Bonds6

About 3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one

3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one (PubChem CID 107061779) has the molecular formula C8H15N5O3S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one
PubChem CID107061779
Molecular FormulaC8H15N5O3S
Molecular Weight261.31 g/mol
Exact Mass261.09
IUPAC Name3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCn1nnc(CC(=O)C(N)CCS(C)(=O)=O)n1
InChIInChI=1S/C8H15N5O3S/c1-13-11-8(10-12-13)5-7(14)6(9)3-4-17(2,15)16/h6H,3-5,9H2,1-2H3
InChIKeyMPWSQYCJFUALIP-UHFFFAOYSA-N
XLogP-1.92
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-1-(2-methyltetrazol-5-yl)heptan-2-one
CID 107061843
1-(2-methyltetrazol-5-yl)-3-propylhexan-2-one
CID 107063530
6-amino-3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one
CID 107062534
4-amino-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107061833
3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one
CID 116552034
4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107046864
3-amino-1-(1-cyclopentylpyrazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552125
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552032
3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one
CID 116551961
(2R)-2-amino-3-[(2-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 107043232
3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 116552052
N-[(2-methyltetrazol-5-yl)methyl]methanesulfonamide
CID 130618771

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The IUPAC name of 3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one (CID 107061779) is 3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one.
What is the SMILES notation for 3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The canonical SMILES for 3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one is Cn1nnc(CC(=O)C(N)CCS(C)(=O)=O)n1.
What is the InChIKey of 3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The InChIKey is MPWSQYCJFUALIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O3S/c1-13-11-8(10-12-13)5-7(14)6(9)3-4-17(2,15)16/h6H,3-5,9H2,1-2H3.
What are the key properties of 3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one has a molecular weight of 261.31 g/mol, XLogP of -1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 107061779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).