4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine

C21H21FN6O3S — CID 134552282

IUPAC4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(F)cn2)nnc1-c1ccco1
InChIInChI=1S/C21H21FN6O3S/c1-13(10-18-23-11-14(22)12-24-18)32-27-21-26-25-20(17-8-5-9-31-17)28(21)19-15(29-2)6-4-7-16(19)30-3/h4-9,11-13H,10H2,1-3H3,(H,26,27)
InChIKeyKWDQVTDFMZUYPY-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.16
Rot. Bonds9

About 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 134552282) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
PubChem CID134552282
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Name4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(F)cn2)nnc1-c1ccco1
InChIInChI=1S/C21H21FN6O3S/c1-13(10-18-23-11-14(22)12-24-18)32-27-21-26-25-20(17-8-5-9-31-17)28(21)19-15(29-2)6-4-7-16(19)30-3/h4-9,11-13H,10H2,1-3H3,(H,26,27)
InChIKeyKWDQVTDFMZUYPY-UHFFFAOYSA-N
XLogP4.16
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.16
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

4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
CID 155197401
4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine
CID 155197502
4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
CID 155481724
1-(5-fluoropyrimidin-2-yl)-N-[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134543329
4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol
CID 145191497
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide
CID 134543298
4-(2,6-dimethoxyphenyl)-N-(1-imidazo[1,2-a]pyridin-5-ylpropan-2-ylsulfanyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-amine
CID 142359115
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 134542465
5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine
CID 159241618
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
N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine
CID 134552756
N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134543069

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine (CID 134552282) is 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(F)cn2)nnc1-c1ccco1.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine?
The InChIKey is KWDQVTDFMZUYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-13(10-18-23-11-14(22)12-24-18)32-27-21-26-25-20(17-8-5-9-31-17)28(21)19-15(29-2)6-4-7-16(19)30-3/h4-9,11-13H,10H2,1-3H3,(H,26,27).
What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine?
4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 456.50 g/mol, XLogP of 4.16, 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-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134552282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).