2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide

C20H26N4O — CID 71980860

IUPAC2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nncn1CCNC(=O)C1(Cc2ccccc2)CC2CCC1C2
InChIInChI=1S/C20H26N4O/c1-15-23-22-14-24(15)10-9-21-19(25)20(12-16-5-3-2-4-6-16)13-17-7-8-18(20)11-17/h2-6,14,17-18H,7-13H2,1H3,(H,21,25)
InChIKeyIQWILLVTRQZULH-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.75
Rot. Bonds6

About 2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide

2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 71980860) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID71980860
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nncn1CCNC(=O)C1(Cc2ccccc2)CC2CCC1C2
InChIInChI=1S/C20H26N4O/c1-15-23-22-14-24(15)10-9-21-19(25)20(12-16-5-3-2-4-6-16)13-17-7-8-18(20)11-17/h2-6,14,17-18H,7-13H2,1H3,(H,21,25)
InChIKeyIQWILLVTRQZULH-UHFFFAOYSA-N
XLogP2.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 71980860) is 2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide is Cc1nncn1CCNC(=O)C1(Cc2ccccc2)CC2CCC1C2.
What is the InChIKey of 2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IQWILLVTRQZULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-23-22-14-24(15)10-9-21-19(25)20(12-16-5-3-2-4-6-16)13-17-7-8-18(20)11-17/h2-6,14,17-18H,7-13H2,1H3,(H,21,25).
What are the key properties of 2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 71980860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).