N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide

C21H22N4O2 — CID 42692923

IUPACN-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC3CC4CCC3C4)nc2-c2ccoc2)cc1
InChIInChI=1S/C21H22N4O2/c1-13-2-6-17(7-3-13)25-20(16-8-9-27-12-16)23-19(24-25)21(26)22-18-11-14-4-5-15(18)10-14/h2-3,6-9,12,14-15,18H,4-5,10-11H2,1H3,(H,22,26)
InChIKeyXFCHBTYZQWEWJA-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.75
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide

N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 42692923) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID42692923
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC3CC4CCC3C4)nc2-c2ccoc2)cc1
InChIInChI=1S/C21H22N4O2/c1-13-2-6-17(7-3-13)25-20(16-8-9-27-12-16)23-19(24-25)21(26)22-18-11-14-4-5-15(18)10-14/h2-3,6-9,12,14-15,18H,4-5,10-11H2,1H3,(H,22,26)
InChIKeyXFCHBTYZQWEWJA-UHFFFAOYSA-N
XLogP3.75
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide (CID 42692923) is N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(-n2nc(C(=O)NC3CC4CCC3C4)nc2-c2ccoc2)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is XFCHBTYZQWEWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13-2-6-17(7-3-13)25-20(16-8-9-27-12-16)23-19(24-25)21(26)22-18-11-14-4-5-15(18)10-14/h2-3,6-9,12,14-15,18H,4-5,10-11H2,1H3,(H,22,26).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42692923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).