7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C10H11N5OS — CID 106430614

IUPAC7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC#CCSCCNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C10H11N5OS/c1-2-4-17-5-3-11-8-6-9-13-14-10(16)15(9)7-12-8/h1,6-7,11H,3-5H2,(H,14,16)
InChIKeyOKUYQSOCUOPRCA-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.20
Rot. Bonds5

About 7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 106430614) has the molecular formula C10H11N5OS and a molecular weight of 249.30 g/mol. Its IUPAC name is 7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID106430614
Molecular FormulaC10H11N5OS
Molecular Weight249.30 g/mol
Exact Mass249.07
IUPAC Name7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC#CCSCCNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C10H11N5OS/c1-2-4-17-5-3-11-8-6-9-13-14-10(16)15(9)7-12-8/h1,6-7,11H,3-5H2,(H,14,16)
InChIKeyOKUYQSOCUOPRCA-UHFFFAOYSA-N
XLogP0.20
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-(2-fluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 130504227
7-(ethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281523
7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281918
N,N-dimethyl-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]ethanesulfonamide
CID 106339179
7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282891
7-(2-methylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66284455
7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 107816333
7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106403983
7-[(3-hydroxy-2-methylpropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281743
7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282513
7-(2-pyrrolidin-2-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 114794454
7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281581

Frequently Asked Questions

What is the IUPAC name of 7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 106430614) is 7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C#CCSCCNc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is OKUYQSOCUOPRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5OS/c1-2-4-17-5-3-11-8-6-9-13-14-10(16)15(9)7-12-8/h1,6-7,11H,3-5H2,(H,14,16).
What are the key properties of 7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 249.30 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 106430614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).