2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol

C22H25ClN6O3S — CID 155052163

IUPAC2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol
SMILESCOc1cccc(O)c1-n1c(NSC(C)C(C)c2ncc(Cl)cn2)nnc1C1C=CCOC1
InChIInChI=1S/C22H25ClN6O3S/c1-13(20-24-10-16(23)11-25-20)14(2)33-28-22-27-26-21(15-6-5-9-32-12-15)29(22)19-17(30)7-4-8-18(19)31-3/h4-8,10-11,13-15,30H,9,12H2,1-3H3,(H,27,28)
InChIKeyJLXLJNSMADEUTQ-UHFFFAOYSA-N
MW489.00 g/mol
LogP4.35
Rot. Bonds8

About 2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol

2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol (PubChem CID 155052163) has the molecular formula C22H25ClN6O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol.

Molecular Properties

Compound Name2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol
PubChem CID155052163
Molecular FormulaC22H25ClN6O3S
Molecular Weight489.00 g/mol
Exact Mass488.14
IUPAC Name2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol
SMILESCOc1cccc(O)c1-n1c(NSC(C)C(C)c2ncc(Cl)cn2)nnc1C1C=CCOC1
InChIInChI=1S/C22H25ClN6O3S/c1-13(20-24-10-16(23)11-25-20)14(2)33-28-22-27-26-21(15-6-5-9-32-12-15)29(22)19-17(30)7-4-8-18(19)31-3/h4-8,10-11,13-15,30H,9,12H2,1-3H3,(H,27,28)
InChIKeyJLXLJNSMADEUTQ-UHFFFAOYSA-N
XLogP4.35
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
CID 155052348
(2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 135299879
N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine
CID 155052306
N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-amine
CID 145397206
4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine
CID 155052164
N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine
CID 155052316
N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine
CID 142353776
N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine
CID 155197467
4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine
CID 126603107
5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 145397254
(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
CID 155052165
4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
CID 155197452

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol?
The IUPAC name of 2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol (CID 155052163) is 2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol.
What is the SMILES notation for 2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol?
The canonical SMILES for 2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol is COc1cccc(O)c1-n1c(NSC(C)C(C)c2ncc(Cl)cn2)nnc1C1C=CCOC1.
What is the InChIKey of 2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol?
The InChIKey is JLXLJNSMADEUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3S/c1-13(20-24-10-16(23)11-25-20)14(2)33-28-22-27-26-21(15-6-5-9-32-12-15)29(22)19-17(30)7-4-8-18(19)31-3/h4-8,10-11,13-15,30H,9,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol?
2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol has a molecular weight of 489.00 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-(3,6-dihydro-2H-pyran-3-yl)-1,2,4-triazol-4-yl]-3-methoxyphenol is sourced from PubChem (CID 155052163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).