1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione

C12H17N5O2S — CID 18134330

IUPAC1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione
SMILESCCCc1nc(SCc2cc(=O)n(C)c(=O)n2C)n[nH]1
InChIInChI=1S/C12H17N5O2S/c1-4-5-9-13-11(15-14-9)20-7-8-6-10(18)17(3)12(19)16(8)2/h6H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyLDCUKSMMRVELOH-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.45
Rot. Bonds5

About 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione (PubChem CID 18134330) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione
PubChem CID18134330
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione
SMILESCCCc1nc(SCc2cc(=O)n(C)c(=O)n2C)n[nH]1
InChIInChI=1S/C12H17N5O2S/c1-4-5-9-13-11(15-14-9)20-7-8-6-10(18)17(3)12(19)16(8)2/h6H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyLDCUKSMMRVELOH-UHFFFAOYSA-N
XLogP0.45
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

7-{[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17438997
6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 2743505
7-{[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-2-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20938967
2-Methyl-7-{[(5-propyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20938968
2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20939004
2-Ethyl-7-{[(5-propyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20939005
2-Butyl-7-{[(5-ethyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20939044
2-Butyl-7-{[(5-propyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20939045
7-{[(5-propyl-4H-1,2,4-triazol-3-yl)thio]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 20939090
7-({[5-(2-Methylpropyl)-4H-1,2,4-triazol-3-YL]sulfanyl}methyl)-5H-[1,3]thiazolo[3,2-A]pyrimidin-5-one
CID 20939091
3-Methyl-7-{[(5-propyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-5H-[1,3]thiazolo[3,2-A]pyrimidin-5-one
CID 20939103
7-{[(5-Ethyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-A]pyrimidin-5-one
CID 20939111

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione (CID 18134330) is 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione is CCCc1nc(SCc2cc(=O)n(C)c(=O)n2C)n[nH]1.
What is the InChIKey of 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione?
The InChIKey is LDCUKSMMRVELOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-4-5-9-13-11(15-14-9)20-7-8-6-10(18)17(3)12(19)16(8)2/h6H,4-5,7H2,1-3H3,(H,13,14,15).
What are the key properties of 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione has a molecular weight of 295.37 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 18134330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).