3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline

C20H17N5O — CID 86072920

IUPAC3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESc1ccc(Oc2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc1
InChIInChI=1S/C20H17N5O/c1-2-6-17(7-3-1)26-18-8-4-5-16(13-18)22-14-19-23-20(25-24-19)15-9-11-21-12-10-15/h1-13,22H,14H2,(H,23,24,25)
InChIKeyRSCLSNKPENXWDW-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.27
Rot. Bonds6

About 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline

3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline (PubChem CID 86072920) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
PubChem CID86072920
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESc1ccc(Oc2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc1
InChIInChI=1S/C20H17N5O/c1-2-6-17(7-3-1)26-18-8-4-5-16(13-18)22-14-19-23-20(25-24-19)15-9-11-21-12-10-15/h1-13,22H,14H2,(H,23,24,25)
InChIKeyRSCLSNKPENXWDW-UHFFFAOYSA-N
XLogP4.27
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(9) 1H-1,2,4-triazol-3-yl-anilines 3-F3CO(C6H4) 4-Pyridine
CID 57339840
Kallikrein 5-IN-2
CID 138115400
N-[(E)-benzylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604938
1-(3-methoxyphenyl)-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604949
N-[(E)-[4-(ethylaminomethyl)phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604954
N-(3,5-dimethoxyphenyl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 11166006
N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 11166007
5-methyl-N-[3-(methyloxy)phenyl]-7-phenylimidazo[5,1-f][1,2,4]triazin-2-amine
CID 11174936
4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 43839997
2-[2-(3-Phenoxy-phenyl)-2H-tetrazol-5-yl]-pyridine
CID 44395657
N-(3,5-dimethoxyphenyl)-3-[3-[(3-methoxyphenyl)methylamino]-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 44405615
N-[3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl]-N'-phenylurea
CID 57505525

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The IUPAC name of 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline (CID 86072920) is 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The canonical SMILES for 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline is c1ccc(Oc2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc1.
What is the InChIKey of 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The InChIKey is RSCLSNKPENXWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-2-6-17(7-3-1)26-18-8-4-5-16(13-18)22-14-19-23-20(25-24-19)15-9-11-21-12-10-15/h1-13,22H,14H2,(H,23,24,25).
What are the key properties of 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline has a molecular weight of 343.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline is sourced from PubChem (CID 86072920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).