2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol

C17H18FN5O — CID 58324666

IUPAC2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol
SMILESCN(c1ccc(F)cc1)c1nnc(N(C)c2ccccc2O)n1C
InChIInChI=1S/C17H18FN5O/c1-21(13-10-8-12(18)9-11-13)16-19-20-17(23(16)3)22(2)14-6-4-5-7-15(14)24/h4-11,24H,1-3H3
InChIKeyRVYFHWHBIHOTEN-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.20
Rot. Bonds4

About 2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol

2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol (PubChem CID 58324666) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol.

Molecular Properties

Compound Name2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol
PubChem CID58324666
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol
SMILESCN(c1ccc(F)cc1)c1nnc(N(C)c2ccccc2O)n1C
InChIInChI=1S/C17H18FN5O/c1-21(13-10-8-12(18)9-11-13)16-19-20-17(23(16)3)22(2)14-6-4-5-7-15(14)24/h4-11,24H,1-3H3
InChIKeyRVYFHWHBIHOTEN-UHFFFAOYSA-N
XLogP3.20
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 86246345
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CID 16101167
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CID 16101169
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol?
The IUPAC name of 2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol (CID 58324666) is 2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol.
What is the SMILES notation for 2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol?
The canonical SMILES for 2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol is CN(c1ccc(F)cc1)c1nnc(N(C)c2ccccc2O)n1C.
What is the InChIKey of 2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol?
The InChIKey is RVYFHWHBIHOTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-21(13-10-8-12(18)9-11-13)16-19-20-17(23(16)3)22(2)14-6-4-5-7-15(14)24/h4-11,24H,1-3H3.
What are the key properties of 2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol?
2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol has a molecular weight of 327.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]-methylamino]phenol is sourced from PubChem (CID 58324666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).