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

C8H13N5O3S — CID 63923924

IUPAC3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C8H13N5O3S/c9-8-11-6(12-13-8)7(14)10-5-2-1-3-17(15,16)4-5/h5H,1-4H2,(H,10,14)(H3,9,11,12,13)
InChIKeyRPGPKYYXANUOKS-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.31
Rot. Bonds2

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

3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 63923924) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID63923924
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C8H13N5O3S/c9-8-11-6(12-13-8)7(14)10-5-2-1-3-17(15,16)4-5/h5H,1-4H2,(H,10,14)(H3,9,11,12,13)
InChIKeyRPGPKYYXANUOKS-UHFFFAOYSA-N
XLogP-1.31
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-carboxamide
CID 130623492
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CID 62808266
3-amino-N-(3-ethylcyclohexyl)-1H-1,2,4-triazole-5-carboxamide
CID 64748041
3-amino-N-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-carboxamide
CID 94600004
3-amino-N-(2-hydroxycycloheptyl)-1H-1,2,4-triazole-5-carboxamide
CID 113394753
3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide
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4-amino-N-(1,1-dioxothian-3-yl)-2-(methylamino)-1,3-thiazole-5-carboxamide
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3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide
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5-amino-N-(1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide
CID 110484766
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
4-amino-N-(1,1-dioxothian-3-yl)-2-(propylamino)-1,3-thiazole-5-carboxamide
CID 116666460

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide (CID 63923924) is 3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NC2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is RPGPKYYXANUOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c9-8-11-6(12-13-8)7(14)10-5-2-1-3-17(15,16)4-5/h5H,1-4H2,(H,10,14)(H3,9,11,12,13).
What are the key properties of 3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 259.29 g/mol, XLogP of -1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 63923924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).