6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

C18H21N5O2S — CID 7086392

IUPAC6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC[C@H](C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1
InChIInChI=1S/C18H21N5O2S/c1-4-12(3)26-18-22-21-15(9-13-10-16(24)20-17(25)19-13)23(18)14-7-5-6-11(2)8-14/h5-8,10,12H,4,9H2,1-3H3,(H2,19,20,24,25)/t12-/m0/s1
InChIKeyHSCWKCQBUOUGNS-LBPRGKRZSA-N
MW371.47 g/mol
LogP2.43
Rot. Bonds6

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

6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 7086392) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID7086392
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC[C@H](C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1
InChIInChI=1S/C18H21N5O2S/c1-4-12(3)26-18-22-21-15(9-13-10-16(24)20-17(25)19-13)23(18)14-7-5-6-11(2)8-14/h5-8,10,12H,4,9H2,1-3H3,(H2,19,20,24,25)/t12-/m0/s1
InChIKeyHSCWKCQBUOUGNS-LBPRGKRZSA-N
XLogP2.43
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

6-[[5-butan-2-ylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3255750
6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4548045
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4531478
6-[(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1H-pyrimidine-2,4-dione
CID 5046474
6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3238954
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 4132736
ethyl (2S)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 41043808
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40627509
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3679188
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4139196
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5195288
6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4518888

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 7086392) is 6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is CC[C@H](C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1.
What is the InChIKey of 6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is HSCWKCQBUOUGNS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-4-12(3)26-18-22-21-15(9-13-10-16(24)20-17(25)19-13)23(18)14-7-5-6-11(2)8-14/h5-8,10,12H,4,9H2,1-3H3,(H2,19,20,24,25)/t12-/m0/s1.
What are the key properties of 6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 371.47 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 7086392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).