1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol

C20H19N7O — CID 72551132

IUPAC1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol
SMILESCc1ccc(-n2cc(C(C)O)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C20H19N7O/c1-13-5-6-16(27-12-19(14(2)28)25-26-27)10-18(13)24-20-22-9-7-17(23-20)15-4-3-8-21-11-15/h3-12,14,28H,1-2H3,(H,22,23,24)
InChIKeyFSAYVSAXFCOVOD-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.22
Rot. Bonds5

About 1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol

1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol (PubChem CID 72551132) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol
PubChem CID72551132
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol
SMILESCc1ccc(-n2cc(C(C)O)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C20H19N7O/c1-13-5-6-16(27-12-19(14(2)28)25-26-27)10-18(13)24-20-22-9-7-17(23-20)15-4-3-8-21-11-15/h3-12,14,28H,1-2H3,(H,22,23,24)
InChIKeyFSAYVSAXFCOVOD-UHFFFAOYSA-N
XLogP3.22
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol (CID 72551132) is 1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol is Cc1ccc(-n2cc(C(C)O)nn2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol?
The InChIKey is FSAYVSAXFCOVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O/c1-13-5-6-16(27-12-19(14(2)28)25-26-27)10-18(13)24-20-22-9-7-17(23-20)15-4-3-8-21-11-15/h3-12,14,28H,1-2H3,(H,22,23,24).
What are the key properties of 1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol?
1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol has a molecular weight of 373.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]triazol-4-yl]ethanol is sourced from PubChem (CID 72551132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).