5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C10H15N5O5S — CID 103121378

IUPAC5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N5O5S/c11-3-7-9(10(17)18)13-14-15(7)4-8(16)12-6-1-2-21(19,20)5-6/h6H,1-5,11H2,(H,12,16)(H,17,18)
InChIKeyQQFPZIJFWLSIAT-UHFFFAOYSA-N
MW317.33 g/mol
LogP-2.26
Rot. Bonds5

About 5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 103121378) has the molecular formula C10H15N5O5S and a molecular weight of 317.33 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID103121378
Molecular FormulaC10H15N5O5S
Molecular Weight317.33 g/mol
Exact Mass317.08
IUPAC Name5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N5O5S/c11-3-7-9(10(17)18)13-14-15(7)4-8(16)12-6-1-2-21(19,20)5-6/h6H,1-5,11H2,(H,12,16)(H,17,18)
InChIKeyQQFPZIJFWLSIAT-UHFFFAOYSA-N
XLogP-2.26
TPSA157.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 103121378) is 5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is QQFPZIJFWLSIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O5S/c11-3-7-9(10(17)18)13-14-15(7)4-8(16)12-6-1-2-21(19,20)5-6/h6H,1-5,11H2,(H,12,16)(H,17,18).
What are the key properties of 5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 317.33 g/mol, XLogP of -2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).