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

C13H20N6OS — CID 80943637

IUPAC3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCc1nc(NC)cc(Sc2n[nH]c(=O)n2CCC)n1
InChIInChI=1S/C13H20N6OS/c1-4-6-9-15-10(14-3)8-11(16-9)21-13-18-17-12(20)19(13)7-5-2/h8H,4-7H2,1-3H3,(H,17,20)(H,14,15,16)
InChIKeyYJDHCUBAYOSYKY-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.92
Rot. Bonds7

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

3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 80943637) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID80943637
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCc1nc(NC)cc(Sc2n[nH]c(=O)n2CCC)n1
InChIInChI=1S/C13H20N6OS/c1-4-6-9-15-10(14-3)8-11(16-9)21-13-18-17-12(20)19(13)7-5-2/h8H,4-7H2,1-3H3,(H,17,20)(H,14,15,16)
InChIKeyYJDHCUBAYOSYKY-UHFFFAOYSA-N
XLogP1.92
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80946770
3-[(6-hydrazinyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80928895
6-(4-fluorophenyl)sulfanyl-N-methyl-2-propylpyrimidin-4-amine
CID 80949638
4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80892160
3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 114047902
3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80891770
4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752352
2-ethyl-N-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine
CID 80937646
3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 116798254
N-methyl-6-(4-propan-2-ylphenyl)sulfanyl-2-propylpyrimidin-4-amine
CID 80942803
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 3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 80943637) is 3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCc1nc(NC)cc(Sc2n[nH]c(=O)n2CCC)n1.
What is the InChIKey of 3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is YJDHCUBAYOSYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-4-6-9-15-10(14-3)8-11(16-9)21-13-18-17-12(20)19(13)7-5-2/h8H,4-7H2,1-3H3,(H,17,20)(H,14,15,16).
What are the key properties of 3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 308.41 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80943637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).