2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide

C22H22N4O2 — CID 166310965

IUPAC2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide
SMILESCc1ccc(-c2cn(CC3C4COCC43)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H22N4O2/c1-14-7-8-15(9-17(14)22(27)23-16-5-3-2-4-6-16)21-11-26(25-24-21)10-18-19-12-28-13-20(18)19/h2-9,11,18-20H,10,12-13H2,1H3,(H,23,27)
InChIKeyNZCVWNAISRSNLV-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.40
Rot. Bonds5

About 2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide

2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide (PubChem CID 166310965) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide
PubChem CID166310965
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide
SMILESCc1ccc(-c2cn(CC3C4COCC43)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H22N4O2/c1-14-7-8-15(9-17(14)22(27)23-16-5-3-2-4-6-16)21-11-26(25-24-21)10-18-19-12-28-13-20(18)19/h2-9,11,18-20H,10,12-13H2,1H3,(H,23,27)
InChIKeyNZCVWNAISRSNLV-UHFFFAOYSA-N
XLogP3.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide?
The IUPAC name of 2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide (CID 166310965) is 2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide.
What is the SMILES notation for 2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide?
The canonical SMILES for 2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide is Cc1ccc(-c2cn(CC3C4COCC43)nn2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide?
The InChIKey is NZCVWNAISRSNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-7-8-15(9-17(14)22(27)23-16-5-3-2-4-6-16)21-11-26(25-24-21)10-18-19-12-28-13-20(18)19/h2-9,11,18-20H,10,12-13H2,1H3,(H,23,27).
What are the key properties of 2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide?
2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide has a molecular weight of 374.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide is sourced from PubChem (CID 166310965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).