6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

C18H19N5O2S — CID 3236094

IUPAC6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESC=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C
InChIInChI=1S/C18H19N5O2S/c1-4-7-26-18-22-21-15(9-13-10-16(24)20-17(25)19-13)23(18)14-8-11(2)5-6-12(14)3/h4-6,8,10H,1,7,9H2,2-3H3,(H2,19,20,24,25)
InChIKeyRTSRRSYBTPIYRS-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.13
Rot. Bonds6

About 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3236094) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID3236094
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESC=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C
InChIInChI=1S/C18H19N5O2S/c1-4-7-26-18-22-21-15(9-13-10-16(24)20-17(25)19-13)23(18)14-8-11(2)5-6-12(14)3/h4-6,8,10H,1,7,9H2,2-3H3,(H2,19,20,24,25)
InChIKeyRTSRRSYBTPIYRS-UHFFFAOYSA-N
XLogP2.13
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 969724
2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(5-fluoro-2-methylphenyl)acetamide
CID 2232920
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-{4-(2,5-Dimethyl-phenyl)-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 645565
2-[5-Isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-m-tolyl-acetamide
CID 647190
N-(2,6-Dimethyl-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651975
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(m-tolyl)acetamide
CID 662703
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-N-(2-methylphenyl)acetamide
CID 978587
2-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)acetamide
CID 986416

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 3236094) is 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C.
What is the InChIKey of 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is RTSRRSYBTPIYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-4-7-26-18-22-21-15(9-13-10-16(24)20-17(25)19-13)23(18)14-8-11(2)5-6-12(14)3/h4-6,8,10H,1,7,9H2,2-3H3,(H2,19,20,24,25).
What are the key properties of 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 369.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3236094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).