molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide

C36H37N11O4 — CID 142506486

IUPACmolecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccn2)n1)C1COc2ccccc2C1.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccc(Oc2ccccc2)nc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H14N6O2.C17H15N5O2.4H2/c26-18(23-19-22-17(24-25-19)15-8-4-5-11-20-15)13-9-10-16(21-12-13)27-14-6-2-1-3-7-14;23-16(12-9-11-5-1-2-7-14(11)24-10-12)20-17-19-15(21-22-17)13-6-3-4-8-18-13;;;;/h1-12H,(H2,22,23,24,25,26);1-8,12H,9-10H2,(H2,19,20,21,22,23);4*1H
InChIKeyCKJCEQGABUXAGW-UHFFFAOYSA-N
MW687.77 g/mol
LogP6.35
Rot. Bonds8

About molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide

molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 142506486) has the molecular formula C36H37N11O4 and a molecular weight of 687.77 g/mol. Its IUPAC name is molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Namemolecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID142506486
Molecular FormulaC36H37N11O4
Molecular Weight687.77 g/mol
Exact Mass687.30
IUPAC Namemolecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccn2)n1)C1COc2ccccc2C1.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccc(Oc2ccccc2)nc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H14N6O2.C17H15N5O2.4H2/c26-18(23-19-22-17(24-25-19)15-8-4-5-11-20-15)13-9-10-16(21-12-13)27-14-6-2-1-3-7-14;23-16(12-9-11-5-1-2-7-14(11)24-10-12)20-17-19-15(21-22-17)13-6-3-4-8-18-13;;;;/h1-12H,(H2,22,23,24,25,26);1-8,12H,9-10H2,(H2,19,20,21,22,23);4*1H
InChIKeyCKJCEQGABUXAGW-UHFFFAOYSA-N
XLogP6.35
TPSA198.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 142506486) is molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide is O=C(Nc1n[nH]c(-c2ccccn2)n1)C1COc2ccccc2C1.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccc(Oc2ccccc2)nc1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is CKJCEQGABUXAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2.C17H15N5O2.4H2/c26-18(23-19-22-17(24-25-19)15-8-4-5-11-20-15)13-9-10-16(21-12-13)27-14-6-2-1-3-7-14;23-16(12-9-11-5-1-2-7-14(11)24-10-12)20-17-19-15(21-22-17)13-6-3-4-8-18-13;;;;/h1-12H,(H2,22,23,24,25,26);1-8,12H,9-10H2,(H2,19,20,21,22,23);4*1H.
What are the key properties of molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 687.77 g/mol, XLogP of 6.35, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;6-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 142506486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).