2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C11H18N4O4S — CID 60839894

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCc1nnc(CN(CC(=O)O)C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H18N4O4S/c1-8-12-13-10(14(8)2)5-15(6-11(16)17)9-3-4-20(18,19)7-9/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyQFWFMHAUONVTQY-UHFFFAOYSA-N
MW302.36 g/mol
LogP-0.80
Rot. Bonds5

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60839894) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60839894
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCc1nnc(CN(CC(=O)O)C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H18N4O4S/c1-8-12-13-10(14(8)2)5-15(6-11(16)17)9-3-4-20(18,19)7-9/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyQFWFMHAUONVTQY-UHFFFAOYSA-N
XLogP-0.80
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

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Related Compounds

2-[[4-(1,1-Dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149436
2-[[4-(1,1-Dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149437
2-[[4-(1,1-Dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149438
2-[[4-(1,1-Dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149439
2-[(1-Cyclopropyltetrazol-5-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60840069
2-[(1,1-Dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid
CID 60840243
2-[[5-Ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64641502
2-[(1,1-Dioxothiolan-3-yl)-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
CID 65601801
2-[(1,1-Dioxothiolan-3-yl)-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
CID 65611061
2-[(1,1-Dioxothiolan-3-yl)-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
CID 65611062
2-[(1,1-Dioxothiolan-3-yl)-[(2-ethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
CID 65611263
2-[(1,1-dioxothiolan-3-yl)-(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]acetic acid
CID 80370876

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60839894) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is Cc1nnc(CN(CC(=O)O)C2CCS(=O)(=O)C2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is QFWFMHAUONVTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-8-12-13-10(14(8)2)5-15(6-11(16)17)9-3-4-20(18,19)7-9/h9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 302.36 g/mol, XLogP of -0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60839894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).