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

C8H11ClN6OS — CID 135562713

IUPAC(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1nc2[nH]c(=O)cc(C)n2n1
InChIInChI=1S/C8H10N6OS.ClH/c1-4-2-6(15)12-8-11-5(13-14(4)8)3-16-7(9)10;/h2H,3H2,1H3,(H3,9,10)(H,11,12,13,15);1H
InChIKeyFJNAXFKKCOJAQZ-UHFFFAOYSA-N
MW274.74 g/mol
LogP0.27
Rot. Bonds2

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

(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride (PubChem CID 135562713) has the molecular formula C8H11ClN6OS and a molecular weight of 274.74 g/mol. Its IUPAC name is (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride
PubChem CID135562713
Molecular FormulaC8H11ClN6OS
Molecular Weight274.74 g/mol
Exact Mass274.04
IUPAC Name(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1nc2[nH]c(=O)cc(C)n2n1
InChIInChI=1S/C8H10N6OS.ClH/c1-4-2-6(15)12-8-11-5(13-14(4)8)3-16-7(9)10;/h2H,3H2,1H3,(H3,9,10)(H,11,12,13,15);1H
InChIKeyFJNAXFKKCOJAQZ-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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Related Compounds

2,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-5(1h)-one
CID 135562688
4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 139472275
3,5-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;ethane
CID 167462298
2-methyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20938966
(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate
CID 135562714
2-Ethyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 137004086

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride (CID 135562713) is (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1nc2[nH]c(=O)cc(C)n2n1.
What is the InChIKey of (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride?
The InChIKey is FJNAXFKKCOJAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6OS.ClH/c1-4-2-6(15)12-8-11-5(13-14(4)8)3-16-7(9)10;/h2H,3H2,1H3,(H3,9,10)(H,11,12,13,15);1H.
What are the key properties of (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride?
(7-methyl-5-oxo-4H-[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 (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 135562713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).