[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

C22H18FN5O2 — CID 71544481

IUPAC[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H18FN5O2/c1-30-19-8-3-2-6-17(19)21(29)28-22(25-14-15-9-11-16(23)12-10-15)26-20(27-28)18-7-4-5-13-24-18/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyMWONLFLWDWHANV-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.79
Rot. Bonds6

About [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 71544481) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID71544481
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H18FN5O2/c1-30-19-8-3-2-6-17(19)21(29)28-22(25-14-15-9-11-16(23)12-10-15)26-20(27-28)18-7-4-5-13-24-18/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyMWONLFLWDWHANV-UHFFFAOYSA-N
XLogP3.79
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
CID 131955125
(7S)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 140430627
(5-Amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(2-methoxyphenyl)methanone
CID 971668
2-Methoxy-4-[6-(Propan-2-Ylamino)imidazo[1,2-B]pyridazin-3-Yl]benzamide
CID 136664429
4-methoxy-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 145981571
3-[(2-Methoxy-benzoyl)-hydrazono]-N-pyridin-2-yl-butyramide
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2-[5-(2-Methoxyphenyl)-1,2,4-oxadiazol-3-YL]pyridine
CID 912656
N-benzyl-1-(2-methoxybenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
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2-Methoxy-N-[3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 10157645
N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 11567821
US9687479, 14 3-(5-[(4-fluorophenyl)methyl]sulfanyl-1-[(2-methoxyphenyl)carbonyl]-1H-1,2,4-triazol-3-yl)pyridine
CID 53492677
US9687479, 22 N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-methoxyphenyl)carbonyl]-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine
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Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 71544481) is [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is MWONLFLWDWHANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-30-19-8-3-2-6-17(19)21(29)28-22(25-14-15-9-11-16(23)12-10-15)26-20(27-28)18-7-4-5-13-24-18/h2-13H,14H2,1H3,(H,25,26,27).
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 403.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 71544481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).