4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine

C23H30N6O3S — CID 155052164

IUPAC4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NSC(C)C(C)c2ncc(C)cn2)nnc1C1CCCO1
InChIInChI=1S/C23H30N6O3S/c1-14-12-24-21(25-13-14)15(2)16(3)33-28-23-27-26-22(19-10-7-11-32-19)29(23)20-17(30-4)8-6-9-18(20)31-5/h6,8-9,12-13,15-16,19H,7,10-11H2,1-5H3,(H,27,28)
InChIKeyUTPDHZVJDTYFBC-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.49
Rot. Bonds9

About 4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 155052164) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine
PubChem CID155052164
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NSC(C)C(C)c2ncc(C)cn2)nnc1C1CCCO1
InChIInChI=1S/C23H30N6O3S/c1-14-12-24-21(25-13-14)15(2)16(3)33-28-23-27-26-22(19-10-7-11-32-19)29(23)20-17(30-4)8-6-9-18(20)31-5/h6,8-9,12-13,15-16,19H,7,10-11H2,1-5H3,(H,27,28)
InChIKeyUTPDHZVJDTYFBC-UHFFFAOYSA-N
XLogP4.49
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide
CID 145397144
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
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
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 159356781
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
N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane
CID 145397030
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158138311
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
2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol
CID 134558949
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
5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
CID 155197364

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 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) is 4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)C(C)c2ncc(C)cn2)nnc1C1CCCO1.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine?
The InChIKey is UTPDHZVJDTYFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-14-12-24-21(25-13-14)15(2)16(3)33-28-23-27-26-22(19-10-7-11-32-19)29(23)20-17(30-4)8-6-9-18(20)31-5/h6,8-9,12-13,15-16,19H,7,10-11H2,1-5H3,(H,27,28).
What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine?
4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 470.60 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155052164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).