3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide

C11H19N5O3S — CID 62794694

IUPAC3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCN(C(=O)c1nc(N)n[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O3S/c1-2-3-5-16(8-4-6-20(18,19)7-8)10(17)9-13-11(12)15-14-9/h8H,2-7H2,1H3,(H3,12,13,14,15)
InChIKeyKKNALNYLSVHMBN-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.18
Rot. Bonds5

About 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62794694) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62794694
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCN(C(=O)c1nc(N)n[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O3S/c1-2-3-5-16(8-4-6-20(18,19)7-8)10(17)9-13-11(12)15-14-9/h8H,2-7H2,1H3,(H3,12,13,14,15)
InChIKeyKKNALNYLSVHMBN-UHFFFAOYSA-N
XLogP-0.18
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 55596779
N-butyl-N-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 62046166
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 134026793
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695
N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18158310
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide (CID 62794694) is 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide is CCCCN(C(=O)c1nc(N)n[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is KKNALNYLSVHMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-2-3-5-16(8-4-6-20(18,19)7-8)10(17)9-13-11(12)15-14-9/h8H,2-7H2,1H3,(H3,12,13,14,15).
What are the key properties of 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 301.37 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62794694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).