(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate

C7H9N7OS — CID 77060101

IUPAC(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C7H9N7OS/c8-6(13-9)16-2-4-1-5(15)14-7(12-4)10-3-11-14/h1,3H,2,9H2,(H2,8,13)(H,10,11,12)
InChIKeyPOVFWCZQNMMIGL-UHFFFAOYSA-N
MW239.26 g/mol
LogP-1.16
Rot. Bonds2

About (7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate

(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate (PubChem CID 77060101) has the molecular formula C7H9N7OS and a molecular weight of 239.26 g/mol. Its IUPAC name is (7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate
PubChem CID77060101
Molecular FormulaC7H9N7OS
Molecular Weight239.26 g/mol
Exact Mass239.06
IUPAC Name(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C7H9N7OS/c8-6(13-9)16-2-4-1-5(15)14-7(12-4)10-3-11-14/h1,3H,2,9H2,(H2,8,13)(H,10,11,12)
InChIKeyPOVFWCZQNMMIGL-UHFFFAOYSA-N
XLogP-1.16
TPSA127.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1,2,4)Triazolo(1,5-a)pyrimidin-7-ol, 5-methyl-
CID 75629
[1,2,4]Triazolo[1,5-a]pyrimidin-7-ol, 5-methyl-2-(methylthio)-
CID 101400
5-methyl-2-prop-2-ynylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 178297446
5-(Methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
CID 154154127
(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate
CID 20618078
5-methyl-2-[(3-methylbutyl)thio][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16426588
[(7-Hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 16421084
[1,2,4]Triazolo[1,5-a]pyrimidin-7-ol, 5-methyl-2-[(1-methylethyl)thio]-
CID 10814033
5-methyl-2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 13750162
5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 13750166
2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid
CID 14204606
2-[3-(Pentylthio)propylthio]-4-hydroxy-6-methyl-1,3,3a,7-tetraazaindene
CID 19023127

Frequently Asked Questions

What is the IUPAC name of (7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate (CID 77060101) is (7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate is NN=C(N)SCc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of (7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate?
The InChIKey is POVFWCZQNMMIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N7OS/c8-6(13-9)16-2-4-1-5(15)14-7(12-4)10-3-11-14/h1,3H,2,9H2,(H2,8,13)(H,10,11,12).
What are the key properties of (7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate?
(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate has a molecular weight of 239.26 g/mol, XLogP of -1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).