(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride

C8H11ClN6OS — CID 21118557

IUPAC(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1nc2nc(C)cc(=O)n2[nH]1
InChIInChI=1S/C8H10N6OS.ClH/c1-4-2-6(15)14-8(11-4)12-5(13-14)3-16-7(9)10;/h2H,3H2,1H3,(H3,9,10)(H,11,12,13);1H
InChIKeyNIWCFCWIPRGNBP-UHFFFAOYSA-N
MW274.74 g/mol
LogP0.27
Rot. Bonds2

About (5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride

(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride (PubChem CID 21118557) has the molecular formula C8H11ClN6OS and a molecular weight of 274.74 g/mol. Its IUPAC name is (5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride
PubChem CID21118557
Molecular FormulaC8H11ClN6OS
Molecular Weight274.74 g/mol
Exact Mass274.04
IUPAC Name(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1nc2nc(C)cc(=O)n2[nH]1
InChIInChI=1S/C8H10N6OS.ClH/c1-4-2-6(15)14-8(11-4)12-5(13-14)3-16-7(9)10;/h2H,3H2,1H3,(H3,9,10)(H,11,12,13);1H
InChIKeyNIWCFCWIPRGNBP-UHFFFAOYSA-N
XLogP0.27
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.74
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride (CID 21118557) is (5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1nc2nc(C)cc(=O)n2[nH]1.
What is the InChIKey of (5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride?
The InChIKey is NIWCFCWIPRGNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6OS.ClH/c1-4-2-6(15)14-8(11-4)12-5(13-14)3-16-7(9)10;/h2H,3H2,1H3,(H3,9,10)(H,11,12,13);1H.
What are the key properties of (5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride?
(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride has a molecular weight of 274.74 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 21118557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).