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

C21H17N5O2 — CID 117074450

IUPAC3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
SMILESO=C(NCc1nc(-c2ccncc2)n[nH]1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H17N5O2/c27-21(16-5-4-8-18(13-16)28-17-6-2-1-3-7-17)23-14-19-24-20(26-25-19)15-9-11-22-12-10-15/h1-13H,14H2,(H,23,27)(H,24,25,26)
InChIKeyFCBSJEDVBOZMKP-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.59
Rot. Bonds6

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

3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide (PubChem CID 117074450) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
PubChem CID117074450
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
SMILESO=C(NCc1nc(-c2ccncc2)n[nH]1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H17N5O2/c27-21(16-5-4-8-18(13-16)28-17-6-2-1-3-7-17)23-14-19-24-20(26-25-19)15-9-11-22-12-10-15/h1-13H,14H2,(H,23,27)(H,24,25,26)
InChIKeyFCBSJEDVBOZMKP-UHFFFAOYSA-N
XLogP3.59
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(furan-2-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 91773049
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 162365843
2-hydroxy-4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 25106894
N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166579089
3-hydroxy-4-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 167842332
2-methoxy-2-phenyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 16672586
N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166579476
5,6-dimethyl-2-oxo-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyridine-3-carboxamide
CID 70744904
N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazole-2-carboxamide
CID 25106890
2-(2,5-dimethoxyphenyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 16672587
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide?
The IUPAC name of 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide (CID 117074450) is 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide.
What is the SMILES notation for 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide?
The canonical SMILES for 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide is O=C(NCc1nc(-c2ccncc2)n[nH]1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide?
The InChIKey is FCBSJEDVBOZMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c27-21(16-5-4-8-18(13-16)28-17-6-2-1-3-7-17)23-14-19-24-20(26-25-19)15-9-11-22-12-10-15/h1-13H,14H2,(H,23,27)(H,24,25,26).
What are the key properties of 3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide?
3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide has a molecular weight of 371.40 g/mol, XLogP of 3.59, 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]benzamide is sourced from PubChem (CID 117074450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).