6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

C18H21N5O3S — CID 3378072

IUPAC6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OC)cc1
InChIInChI=1S/C18H21N5O3S/c1-4-11(2)27-18-22-21-15(9-12-10-16(24)20-17(25)19-12)23(18)13-5-7-14(26-3)8-6-13/h5-8,10-11H,4,9H2,1-3H3,(H2,19,20,24,25)
InChIKeyFDKGLVSPPDTPAV-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.13
Rot. Bonds7

About 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3378072) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID3378072
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OC)cc1
InChIInChI=1S/C18H21N5O3S/c1-4-11(2)27-18-22-21-15(9-12-10-16(24)20-17(25)19-12)23(18)13-5-7-14(26-3)8-6-13/h5-8,10-11H,4,9H2,1-3H3,(H2,19,20,24,25)
InChIKeyFDKGLVSPPDTPAV-UHFFFAOYSA-N
XLogP2.13
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

Asn02563583
CID 3167869
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
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2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
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2-[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
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2-[5-Benzyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645970
2-[[4-(2-Ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 653234
Methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 655089
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942
2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666191
2-{[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
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Frequently Asked Questions

What is the IUPAC name of 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 3378072) is 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is CCC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OC)cc1.
What is the InChIKey of 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is FDKGLVSPPDTPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-4-11(2)27-18-22-21-15(9-12-10-16(24)20-17(25)19-12)23(18)13-5-7-14(26-3)8-6-13/h5-8,10-11H,4,9H2,1-3H3,(H2,19,20,24,25).
What are the key properties of 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 387.47 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3378072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).