3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C11H14N8OS — CID 114788345

IUPAC3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNc1nc(Sc2n[nH]c(=O)n2C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C11H14N8OS/c1-5(2)19-10(20)17-18-11(19)21-8-6-7(14-4-13-6)15-9(12-3)16-8/h4-5H,1-3H3,(H,17,20)(H2,12,13,14,15,16)
InChIKeyPCJGJQPVXPCUJV-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.01
Rot. Bonds4

About 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 114788345) has the molecular formula C11H14N8OS and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID114788345
Molecular FormulaC11H14N8OS
Molecular Weight306.36 g/mol
Exact Mass306.10
IUPAC Name3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNc1nc(Sc2n[nH]c(=O)n2C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C11H14N8OS/c1-5(2)19-10(20)17-18-11(19)21-8-6-7(14-4-13-6)15-9(12-3)16-8/h4-5H,1-3H3,(H,17,20)(H2,12,13,14,15,16)
InChIKeyPCJGJQPVXPCUJV-UHFFFAOYSA-N
XLogP1.01
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-6-propan-2-ylsulfanyl-7H-purin-2-amine
CID 114788291
3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 113453147
3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892604
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892157
N-methyl-6-pyrazin-2-ylsulfanyl-7H-purin-2-amine
CID 114788385
4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752353
2-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]ethanol
CID 114788274
3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80963523
3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 115417363
3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102770302
methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate
CID 114409654
2-N-methyl-6-N-(1-thiophen-3-ylethyl)-7H-purine-2,6-diamine
CID 114785052

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 114788345) is 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CNc1nc(Sc2n[nH]c(=O)n2C(C)C)c2[nH]cnc2n1.
What is the InChIKey of 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is PCJGJQPVXPCUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N8OS/c1-5(2)19-10(20)17-18-11(19)21-8-6-7(14-4-13-6)15-9(12-3)16-8/h4-5H,1-3H3,(H,17,20)(H2,12,13,14,15,16).
What are the key properties of 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 306.36 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114788345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).