5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide

C19H20FN5O3 — CID 136606651

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1cc(-c2nnc(C(=O)NCCF)n2-c2cccnc2)c(O)cc1O
InChIInChI=1S/C19H20FN5O3/c1-11(2)13-8-14(16(27)9-15(13)26)17-23-24-18(19(28)22-7-5-20)25(17)12-4-3-6-21-10-12/h3-4,6,8-11,26-27H,5,7H2,1-2H3,(H,22,28)
InChIKeyJAERKUIIYUKSBO-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.56
Rot. Bonds6

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide (PubChem CID 136606651) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide
PubChem CID136606651
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1cc(-c2nnc(C(=O)NCCF)n2-c2cccnc2)c(O)cc1O
InChIInChI=1S/C19H20FN5O3/c1-11(2)13-8-14(16(27)9-15(13)26)17-23-24-18(19(28)22-7-5-20)25(17)12-4-3-6-21-10-12/h3-4,6,8-11,26-27H,5,7H2,1-2H3,(H,22,28)
InChIKeyJAERKUIIYUKSBO-UHFFFAOYSA-N
XLogP2.56
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide (CID 136606651) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide is CC(C)c1cc(-c2nnc(C(=O)NCCF)n2-c2cccnc2)c(O)cc1O.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is JAERKUIIYUKSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-11(2)13-8-14(16(27)9-15(13)26)17-23-24-18(19(28)22-7-5-20)25(17)12-4-3-6-21-10-12/h3-4,6,8-11,26-27H,5,7H2,1-2H3,(H,22,28).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136606651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).