ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide

C37H53N11O2 — CID 142506685

IUPACethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide
SMILESCC.CCCC(=O)Nc1n[nH]c(-c2ccccn2)n1.Cc1ccc2c(c1)CCCC2.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccncc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C13H10N6O.C11H13N5O.C11H14.C2H6.5H2/c20-12(9-4-7-14-8-5-9)17-13-16-11(18-19-13)10-3-1-2-6-15-10;1-2-5-9(17)13-11-14-10(15-16-11)8-6-3-4-7-12-8;1-9-6-7-10-4-2-3-5-11(10)8-9;1-2;;;;;/h1-8H,(H2,16,17,18,19,20);3-4,6-7H,2,5H2,1H3,(H2,13,14,15,16,17);6-8H,2-5H2,1H3;1-2H3;5*1H
InChIKeyDPWJUUHKMZQFCQ-UHFFFAOYSA-N
MW683.91 g/mol
LogP8.25
Rot. Bonds7

About ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide

ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide (PubChem CID 142506685) has the molecular formula C37H53N11O2 and a molecular weight of 683.91 g/mol. Its IUPAC name is ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Nameethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide
PubChem CID142506685
Molecular FormulaC37H53N11O2
Molecular Weight683.91 g/mol
Exact Mass683.44
IUPAC Nameethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide
SMILESCC.CCCC(=O)Nc1n[nH]c(-c2ccccn2)n1.Cc1ccc2c(c1)CCCC2.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccncc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C13H10N6O.C11H13N5O.C11H14.C2H6.5H2/c20-12(9-4-7-14-8-5-9)17-13-16-11(18-19-13)10-3-1-2-6-15-10;1-2-5-9(17)13-11-14-10(15-16-11)8-6-3-4-7-12-8;1-9-6-7-10-4-2-3-5-11(10)8-9;1-2;;;;;/h1-8H,(H2,16,17,18,19,20);3-4,6-7H,2,5H2,1H3,(H2,13,14,15,16,17);6-8H,2-5H2,1H3;1-2H3;5*1H
InChIKeyDPWJUUHKMZQFCQ-UHFFFAOYSA-N
XLogP8.25
TPSA180.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.91
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide?
The IUPAC name of ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide (CID 142506685) is ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide?
The canonical SMILES for ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide is CC.CCCC(=O)Nc1n[nH]c(-c2ccccn2)n1.Cc1ccc2c(c1)CCCC2.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccncc1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide?
The InChIKey is DPWJUUHKMZQFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O.C11H13N5O.C11H14.C2H6.5H2/c20-12(9-4-7-14-8-5-9)17-13-16-11(18-19-13)10-3-1-2-6-15-10;1-2-5-9(17)13-11-14-10(15-16-11)8-6-3-4-7-12-8;1-9-6-7-10-4-2-3-5-11(10)8-9;1-2;;;;;/h1-8H,(H2,16,17,18,19,20);3-4,6-7H,2,5H2,1H3,(H2,13,14,15,16,17);6-8H,2-5H2,1H3;1-2H3;5*1H.
What are the key properties of ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide?
ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide has a molecular weight of 683.91 g/mol, XLogP of 8.25, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-1,2,3,4-tetrahydronaphthalene;molecular hydrogen;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)butanamide;N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 142506685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).