4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol

C19H22FN5O — CID 68731918

IUPAC4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol
SMILESCc1cc(-c2nc(Nc3ccc(F)c(C)c3)nn2CCC(C)O)ccn1
InChIInChI=1S/C19H22FN5O/c1-12-10-16(4-5-17(12)20)22-19-23-18(15-6-8-21-13(2)11-15)25(24-19)9-7-14(3)26/h4-6,8,10-11,14,26H,7,9H2,1-3H3,(H,22,24)
InChIKeyVBKNCVXSPJSKKT-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.61
Rot. Bonds6

About 4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol

4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol (PubChem CID 68731918) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol
PubChem CID68731918
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol
SMILESCc1cc(-c2nc(Nc3ccc(F)c(C)c3)nn2CCC(C)O)ccn1
InChIInChI=1S/C19H22FN5O/c1-12-10-16(4-5-17(12)20)22-19-23-18(15-6-8-21-13(2)11-15)25(24-19)9-7-14(3)26/h4-6,8,10-11,14,26H,7,9H2,1-3H3,(H,22,24)
InChIKeyVBKNCVXSPJSKKT-UHFFFAOYSA-N
XLogP3.61
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol?
The IUPAC name of 4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol (CID 68731918) is 4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol.
What is the SMILES notation for 4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol?
The canonical SMILES for 4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol is Cc1cc(-c2nc(Nc3ccc(F)c(C)c3)nn2CCC(C)O)ccn1.
What is the InChIKey of 4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol?
The InChIKey is VBKNCVXSPJSKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-12-10-16(4-5-17(12)20)22-19-23-18(15-6-8-21-13(2)11-15)25(24-19)9-7-14(3)26/h4-6,8,10-11,14,26H,7,9H2,1-3H3,(H,22,24).
What are the key properties of 4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol?
4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol has a molecular weight of 355.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoro-3-methylanilino)-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]butan-2-ol is sourced from PubChem (CID 68731918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).