ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide

C42H42N8O6 — CID 143939755

IUPACethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCC.COc1ccc(-n2c(C(N)=O)nnc2-c2c(O)ccc3c2CCCC3)cc1.COc1ccc(-n2c(C(N)=O)nnc2-c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C20H20N4O3.C20H16N4O3.C2H6/c2*1-27-14-9-7-13(8-10-14)24-19(22-23-20(24)18(21)26)17-15-5-3-2-4-12(15)6-11-16(17)25;1-2/h6-11,25H,2-5H2,1H3,(H2,21,26);2-11,25H,1H3,(H2,21,26);1-2H3
InChIKeyRQEONOAVWKFTIC-UHFFFAOYSA-N
MW754.85 g/mol
LogP6.55
Rot. Bonds8

About ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide

ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 143939755) has the molecular formula C42H42N8O6 and a molecular weight of 754.85 g/mol. Its IUPAC name is ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Nameethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID143939755
Molecular FormulaC42H42N8O6
Molecular Weight754.85 g/mol
Exact Mass754.32
IUPAC Nameethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCC.COc1ccc(-n2c(C(N)=O)nnc2-c2c(O)ccc3c2CCCC3)cc1.COc1ccc(-n2c(C(N)=O)nnc2-c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C20H20N4O3.C20H16N4O3.C2H6/c2*1-27-14-9-7-13(8-10-14)24-19(22-23-20(24)18(21)26)17-15-5-3-2-4-12(15)6-11-16(17)25;1-2/h6-11,25H,2-5H2,1H3,(H2,21,26);2-11,25H,1H3,(H2,21,26);1-2H3
InChIKeyRQEONOAVWKFTIC-UHFFFAOYSA-N
XLogP6.55
TPSA206.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 143939755) is ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide is CC.COc1ccc(-n2c(C(N)=O)nnc2-c2c(O)ccc3c2CCCC3)cc1.COc1ccc(-n2c(C(N)=O)nnc2-c2c(O)ccc3ccccc23)cc1.
What is the InChIKey of ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is RQEONOAVWKFTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3.C20H16N4O3.C2H6/c2*1-27-14-9-7-13(8-10-14)24-19(22-23-20(24)18(21)26)17-15-5-3-2-4-12(15)6-11-16(17)25;1-2/h6-11,25H,2-5H2,1H3,(H2,21,26);2-11,25H,1H3,(H2,21,26);1-2H3.
What are the key properties of ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide?
ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 754.85 g/mol, XLogP of 6.55, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 143939755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).