2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C21H24N6O4S — CID 3367903

IUPAC2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCC2CCCO2)c1
InChIInChI=1S/C21H24N6O4S/c1-13-4-2-5-15(8-13)27-17(9-14-10-18(28)24-20(30)23-14)25-26-21(27)32-12-19(29)22-11-16-6-3-7-31-16/h2,4-5,8,10,16H,3,6-7,9,11-12H2,1H3,(H,22,29)(H2,23,24,28,30)
InChIKeyBMQRRVKNOCOIJB-UHFFFAOYSA-N
MW456.53 g/mol
LogP0.93
Rot. Bonds8

About 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3367903) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3367903
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCC2CCCO2)c1
InChIInChI=1S/C21H24N6O4S/c1-13-4-2-5-15(8-13)27-17(9-14-10-18(28)24-20(30)23-14)25-26-21(27)32-12-19(29)22-11-16-6-3-7-31-16/h2,4-5,8,10,16H,3,6-7,9,11-12H2,1H3,(H,22,29)(H2,23,24,28,30)
InChIKeyBMQRRVKNOCOIJB-UHFFFAOYSA-N
XLogP0.93
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 3367903) is 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCC2CCCO2)c1.
What is the InChIKey of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is BMQRRVKNOCOIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-13-4-2-5-15(8-13)27-17(9-14-10-18(28)24-20(30)23-14)25-26-21(27)32-12-19(29)22-11-16-6-3-7-31-16/h2,4-5,8,10,16H,3,6-7,9,11-12H2,1H3,(H,22,29)(H2,23,24,28,30).
What are the key properties of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 456.53 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3367903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).