4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one

C9H11N5OS — CID 139472275

IUPAC4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2ncnn2C)n1
InChIInChI=1S/C9H11N5OS/c1-6-3-8(15)13-9(12-6)16-4-7-10-5-11-14(7)2/h3,5H,4H2,1-2H3,(H,12,13,15)
InChIKeyDDHXQIRMZQPBFH-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.50
Rot. Bonds3

About 4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one

4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 139472275) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID139472275
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2ncnn2C)n1
InChIInChI=1S/C9H11N5OS/c1-6-3-8(15)13-9(12-6)16-4-7-10-5-11-14(7)2/h3,5H,4H2,1-2H3,(H,12,13,15)
InChIKeyDDHXQIRMZQPBFH-UHFFFAOYSA-N
XLogP0.50
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one (CID 139472275) is 4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2ncnn2C)n1.
What is the InChIKey of 4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is DDHXQIRMZQPBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-6-3-8(15)13-9(12-6)16-4-7-10-5-11-14(7)2/h3,5H,4H2,1-2H3,(H,12,13,15).
What are the key properties of 4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one?
4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 237.29 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139472275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).