4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one

C11H16N6OS — CID 80946770

IUPAC4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCc1nc(NC)cc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C11H16N6OS/c1-4-5-7-13-8(12-2)6-9(14-7)19-11-16-15-10(18)17(11)3/h6H,4-5H2,1-3H3,(H,15,18)(H,12,13,14)
InChIKeyYPKLOQNLVMUVBW-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.04
Rot. Bonds5

About 4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one

4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 80946770) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID80946770
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCc1nc(NC)cc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C11H16N6OS/c1-4-5-7-13-8(12-2)6-9(14-7)19-11-16-15-10(18)17(11)3/h6H,4-5H2,1-3H3,(H,15,18)(H,12,13,14)
InChIKeyYPKLOQNLVMUVBW-UHFFFAOYSA-N
XLogP1.04
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80943637
3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80937504
6-(4-fluorophenyl)sulfanyl-N-methyl-2-propylpyrimidin-4-amine
CID 80949638
3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892539
3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102720320
N-methyl-6-(4-propan-2-ylphenyl)sulfanyl-2-propylpyrimidin-4-amine
CID 80942803
3-(6-hydrazinyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80979774
3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 114566815
2-ethyl-N-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine
CID 80937646
N-methyl-2-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)pyrimidin-4-amine
CID 80949864
N-methyl-2-propyl-6-(1,2,4-thiadiazol-5-ylsulfanyl)pyrimidin-4-amine
CID 80947049
3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80963523

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 80946770) is 4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is CCCc1nc(NC)cc(Sc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is YPKLOQNLVMUVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-4-5-7-13-8(12-2)6-9(14-7)19-11-16-15-10(18)17(11)3/h6H,4-5H2,1-3H3,(H,15,18)(H,12,13,14).
What are the key properties of 4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 280.36 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80946770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).