5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid

C8H12N4O4S — CID 103121667

IUPAC5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12N4O4S/c9-3-6-7(8(13)14)10-11-12(6)5-1-2-17(15,16)4-5/h5H,1-4,9H2,(H,13,14)
InChIKeyHZLUBRSFDNTCDO-UHFFFAOYSA-N
MW260.27 g/mol
LogP-1.21
Rot. Bonds3

About 5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid

5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid (PubChem CID 103121667) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid
PubChem CID103121667
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12N4O4S/c9-3-6-7(8(13)14)10-11-12(6)5-1-2-17(15,16)4-5/h5H,1-4,9H2,(H,13,14)
InChIKeyHZLUBRSFDNTCDO-UHFFFAOYSA-N
XLogP-1.21
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3-Amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644563
5-(Aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 103121714
1-(1,1-Dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 113719784
5-(Difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid
CID 113720005
1-[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62053688
1-[2-(3-Amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid
CID 62053866
1-(2-Ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid
CID 62054039
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid
CID 62054381
1-[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62054569
1-(1,1-Dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid
CID 62054722
5-Methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
CID 62056301
5-Methyl-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
CID 63195867

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid (CID 103121667) is 5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1C1CCS(=O)(=O)C1.
What is the InChIKey of 5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid?
The InChIKey is HZLUBRSFDNTCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c9-3-6-7(8(13)14)10-11-12(6)5-1-2-17(15,16)4-5/h5H,1-4,9H2,(H,13,14).
What are the key properties of 5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid has a molecular weight of 260.27 g/mol, XLogP of -1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103121667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).